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

C28H19Cl2N3O3S — CID 18526639

IUPAC(2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
SMILESNC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H19Cl2N3O3S/c29-18-10-6-15(7-11-18)14-20-27(36)33-25(31)22(24(34)17-4-2-1-3-5-17)21(16-8-12-19(30)13-9-16)23(26(32)35)28(33)37-20/h1-14,21H,31H2,(H2,32,35)/b20-14+
InChIKeyVOKYLAKZGGLWDU-XSFVSMFZSA-N
MW548.45 g/mol
LogP3.49
Rot. Bonds5

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

(2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide (PubChem CID 18526639) has the molecular formula C28H19Cl2N3O3S and a molecular weight of 548.45 g/mol. Its IUPAC name is (2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name(2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
PubChem CID18526639
Molecular FormulaC28H19Cl2N3O3S
Molecular Weight548.45 g/mol
Exact Mass547.05
IUPAC Name(2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
SMILESNC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H19Cl2N3O3S/c29-18-10-6-15(7-11-18)14-20-27(36)33-25(31)22(24(34)17-4-2-1-3-5-17)21(16-8-12-19(30)13-9-16)23(26(32)35)28(33)37-20/h1-14,21H,31H2,(H2,32,35)/b20-14+
InChIKeyVOKYLAKZGGLWDU-XSFVSMFZSA-N
XLogP3.49
TPSA108.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(2E)-5-amino-7-(4-chlorophenyl)-6-cyano-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 11561444
(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
methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 4921948
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
tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 23962499
ethyl (2Z)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273523
(2E)-5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-6-cyano-3-oxo-N-propyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273265
(2Z,7R)-5-amino-6,8-dibenzoyl-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridin-3-one
CID 98213702

Frequently Asked Questions

What is the IUPAC name of (2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The IUPAC name of (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) is (2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)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-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The canonical SMILES for (2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide is NC(=O)C1=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2C(N)=C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of (2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The InChIKey is VOKYLAKZGGLWDU-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H19Cl2N3O3S/c29-18-10-6-15(7-11-18)14-20-27(36)33-25(31)22(24(34)17-4-2-1-3-5-17)21(16-8-12-19(30)13-9-16)23(26(32)35)28(33)37-20/h1-14,21H,31H2,(H2,32,35)/b20-14+.
What are the key properties of (2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
(2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide has a molecular weight of 548.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-amino-6-benzoyl-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 18526639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).