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

C32H30N2O9S2 — CID 6516370

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

methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 6516370) has the molecular formula C32H30N2O9S2 and a molecular weight of 650.73 g/mol. Its IUPAC name is methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 6516370
• Molecular Formula: C32H30N2O9S2
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.14
• IUPAC Name: methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: COC(=O)C1=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H30N2O9S2/c1-39-21-13-11-18(15-23(21)41-3)16-25-30(35)34-29(33)28(45(37,38)20-9-7-6-8-10-20)26(27(31(34)44-25)32(36)43-5)19-12-14-22(40-2)24(17-19)42-4/h6-17,26H,33H2,1-5H3/b25-16-
• InChIKey: NFHIYWBQQDBMPJ-XYGWBWBKSA-N
• XLogP: 2.45
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 6516370) is methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

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

The canonical SMILES for methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)C1c1ccc(OC)c(OC)c1.

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

The InChIKey is NFHIYWBQQDBMPJ-XYGWBWBKSA-N. The full InChI is InChI=1S/C32H30N2O9S2/c1-39-21-13-11-18(15-23(21)41-3)16-25-30(35)34-29(33)28(45(37,38)20-9-7-6-8-10-20)26(27(31(34)44-25)32(36)43-5)19-12-14-22(40-2)24(17-19)42-4/h6-17,26H,33H2,1-5H3/b25-16-.

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

methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 650.73 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 6516370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).