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

C31H26ClN3O6S — CID 17273504

About 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

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 (PubChem CID 17273504) has the molecular formula C31H26ClN3O6S and a molecular weight of 604.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 17273504
• Molecular Formula: C31H26ClN3O6S
• Molecular Weight: 604.08 g/mol
• Exact Mass: 603.12
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(OC)cc3)c2=O)=C(C(=O)Nc2ccc(Cl)cc2)C1c1ccc(OC)cc1
• InChI: InChI=1S/C31H26ClN3O6S/c1-39-21-12-4-17(5-13-21)16-23-29(37)35-27(33)25(31(38)41-3)24(18-6-14-22(40-2)15-7-18)26(30(35)42-23)28(36)34-20-10-8-19(32)9-11-20/h4-16,24H,33H2,1-3H3,(H,34,36)/b23-16+
• InChIKey: ZTDAILQWNIMGQK-XQNSMLJCSA-N
• XLogP: 3.30
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.08
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(OC)cc3)c2=O)=C(C(=O)Nc2ccc(Cl)cc2)C1c1ccc(OC)cc1.

What is the InChIKey of 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?

The InChIKey is ZTDAILQWNIMGQK-XQNSMLJCSA-N. The full InChI is InChI=1S/C31H26ClN3O6S/c1-39-21-12-4-17(5-13-21)16-23-29(37)35-27(33)25(31(38)41-3)24(18-6-14-22(40-2)15-7-18)26(30(35)42-23)28(36)34-20-10-8-19(32)9-11-20/h4-16,24H,33H2,1-3H3,(H,34,36)/b23-16+.

What are the key properties of 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?

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 has a molecular weight of 604.08 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 17273504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).