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372505-20-9 | 4-{[(5E)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-
CAS No: 372505-20-9 Catalog No: AG01F2GD MDL No:
Product Description
Catalog Number:
AG01F2GD
Chemical Name:
4-{[(5E)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-2-
CAS Number:
372505-20-9
Molecular Formula:
C27H21N3O5S3
Molecular Weight:
563.6677
IUPAC Name:
[4-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
InChI:
InChI=1S/C27H21N3O5S3/c1-16-23(25(32)30(28(16)2)18-8-5-4-6-9-18)29-24(31)22(38-27(29)36)15-17-11-12-19(20(14-17)34-3)35-26(33)21-10-7-13-37-21/h4-15H,1-3H3/b22-15+
InChI Key:
ILDFBONMTJYLDE-PXLXIMEGSA-N
SMILES:
COc1cc(ccc1OC(=O)c1cccs1)/C=C\1/SC(=S)N(C1=O)c1c(C)n(n(c1=O)c1ccccc1)C
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
563.064g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
563.661g/mol
Monoisotopic Mass:
563.064g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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