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6998-19-2

6998-19-2 | PROPAN-2-YL 2-(4-METHOXYCARBONYLPHENYL)-4-METHYL-9-OXO-8-[[1-PHENYL-3-(4-PROPOXYPHENYL)PYRAZOL-4-YL]METHYLIDENE]-7-THIA-1,5-DIAZABICYCLO[4.3.0]NONA-3,5-DIENE-3-CARBOXYLATE

CAS No: 6998-19-2 Catalog No: AG005GL5 MDL No:

Product Description

Catalog Number:
AG005GL5
Chemical Name:
PROPAN-2-YL 2-(4-METHOXYCARBONYLPHENYL)-4-METHYL-9-OXO-8-[[1-PHENYL-3-(4-PROPOXYPHENYL)PYRAZOL-4-YL]METHYLIDENE]-7-THIA-1,5-DIAZABICYCLO[4.3.0]NONA-3,5-DIENE-3-CARBOXYLATE
CAS Number:
6998-19-2
Molecular Formula:
C38H36N4O6S
Molecular Weight:
676.7806
IUPAC Name:
propan-2-yl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
InChI:
InChI=1S/C38H36N4O6S/c1-6-20-47-30-18-16-25(17-19-30)33-28(22-41(40-33)29-10-8-7-9-11-29)21-31-35(43)42-34(26-12-14-27(15-13-26)36(44)46-5)32(37(45)48-23(2)3)24(4)39-38(42)49-31/h7-19,21-23,34H,6,20H2,1-5H3
InChI Key:
PSXZNGYCWNNJRC-UHFFFAOYSA-N
SMILES:
CCCOc1ccc(cc1)c1nn(cc1C=c1sc2=NC(=C(C(n2c1=O)c1ccc(cc1)C(=O)OC)C(=O)OC(C)C)C)c1ccccc1

Properties

Complexity:
1310  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
676.236g/mol
Formal Charge:
0
Heavy Atom Count:
49  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
676.788g/mol
Monoisotopic Mass:
676.236g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
1  
XLogP3:
7.2  

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