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873813-36-6 | (3E)-3-(1,3-benzothiazol-2-yl)-4-[2-methyl-5-(pyrrolidin-1-yl)pyrazolo[1,5-a]quinazolin-3-yl]but-3-enoic acid
CAS No: 873813-36-6 Catalog No: AG01EM67 MDL No:
Product Description
Catalog Number:
AG01EM67
Chemical Name:
(3E)-3-(1,3-benzothiazol-2-yl)-4-[2-methyl-5-(pyrrolidin-1-yl)pyrazolo[1,5-a]quinazolin-3-yl]but-3-enoic acid
CAS Number:
873813-36-6
Molecular Formula:
C26H23N5O2S
Molecular Weight:
469.5581
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-4-(2-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]quinazolin-3-yl)but-3-enoic acid
InChI:
InChI=1S/C26H23N5O2S/c1-16-19(14-17(15-23(32)33)26-27-20-9-3-5-11-22(20)34-26)25-28-24(30-12-6-7-13-30)18-8-2-4-10-21(18)31(25)29-16/h2-5,8-11,14H,6-7,12-13,15H2,1H3,(H,32,33)
InChI Key:
YTLYVNZQMSAKEV-UHFFFAOYSA-N
SMILES:
OC(=O)C/C(=C\c1c(C)nn2c1nc(N1CCCC1)c1c2cccc1)/c1nc2c(s1)cccc2
Properties
Complexity:
789
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
469.157g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
469.563g/mol
Monoisotopic Mass:
469.157g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.5
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