methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C28H20Cl2N2O5S2 — CID 4921948

About methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 4921948) has the molecular formula C28H20Cl2N2O5S2 and a molecular weight of 599.52 g/mol. Its IUPAC name is methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 4921948
• Molecular Formula: C28H20Cl2N2O5S2
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.02
• IUPAC Name: methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: COC(=O)C1=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H20Cl2N2O5S2/c1-37-28(34)23-22(17-9-13-19(30)14-10-17)24(39(35,36)20-5-3-2-4-6-20)25(31)32-26(33)21(38-27(23)32)15-16-7-11-18(29)12-8-16/h2-15,22H,31H2,1H3
• InChIKey: KHURTBZQRVYCCU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The IUPAC name of 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) is methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

What is the SMILES notation for methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The canonical SMILES for methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccc(Cl)cc1.

What is the InChIKey of methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The InChIKey is KHURTBZQRVYCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O5S2/c1-37-28(34)23-22(17-9-13-19(30)14-10-17)24(39(35,36)20-5-3-2-4-6-20)25(31)32-26(33)21(38-27(23)32)15-16-7-11-18(29)12-8-16/h2-15,22H,31H2,1H3.

What are the key properties of methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 599.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 4921948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).