(2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide

C30H25N3O5S — CID 6386268

IUPAC(2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
SMILESCOc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)C(c2ccc(OC)cc2)C=3C(N)=O)cc1
InChIInChI=1S/C30H25N3O5S/c1-37-20-12-8-17(9-13-20)16-22-29(36)33-27(31)24(26(34)19-6-4-3-5-7-19)23(25(28(32)35)30(33)39-22)18-10-14-21(38-2)15-11-18/h3-16,23H,31H2,1-2H3,(H2,32,35)/b22-16+
InChIKeyKUNRWDQXJRHPSZ-CJLVFECKSA-N
MW539.61 g/mol
LogP2.20
Rot. Bonds7

About (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide

(2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide (PubChem CID 6386268) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name(2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
PubChem CID6386268
Molecular FormulaC30H25N3O5S
Molecular Weight539.61 g/mol
Exact Mass539.15
IUPAC Name(2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
SMILESCOc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)C(c2ccc(OC)cc2)C=3C(N)=O)cc1
InChIInChI=1S/C30H25N3O5S/c1-37-20-12-8-17(9-13-20)16-22-29(36)33-27(31)24(26(34)19-6-4-3-5-7-19)23(25(28(32)35)30(33)39-22)18-10-14-21(38-2)15-11-18/h3-16,23H,31H2,1-2H3,(H2,32,35)/b22-16+
InChIKeyKUNRWDQXJRHPSZ-CJLVFECKSA-N
XLogP2.20
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 18526639
(2E)-5-amino-6,8-dibenzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridin-3-one
CID 6073647
6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 3699219
dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4528694
dimethyl (2Z)-5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 6141149
methyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273504
(2Z)-5-amino-6-benzoyl-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 6024996
diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 92907443
ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17272958
(2Z)-5-amino-6-cyano-N-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273162
ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273647
diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 54604550

Frequently Asked Questions

What is the IUPAC name of (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The IUPAC name of (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide (CID 6386268) is (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide.
What is the SMILES notation for (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The canonical SMILES for (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide is COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)C(c2ccc(OC)cc2)C=3C(N)=O)cc1.
What is the InChIKey of (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The InChIKey is KUNRWDQXJRHPSZ-CJLVFECKSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-37-20-12-8-17(9-13-20)16-22-29(36)33-27(31)24(26(34)19-6-4-3-5-7-19)23(25(28(32)35)30(33)39-22)18-10-14-21(38-2)15-11-18/h3-16,23H,31H2,1-2H3,(H2,32,35)/b22-16+.
What are the key properties of (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
(2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 6386268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).