ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C34H32ClN3O8S — CID 17273531

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

ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 17273531) has the molecular formula C34H32ClN3O8S and a molecular weight of 678.16 g/mol. Its IUPAC name is ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 17273531
• Molecular Formula: C34H32ClN3O8S
• Molecular Weight: 678.16 g/mol
• Exact Mass: 677.16
• IUPAC Name: ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• SMILES: CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(OC)c(OC)c3)c2=O)=C(C(=O)Nc2ccc(Cl)cc2)C1c1cccc(OC)c1OC
• InChI: InChI=1S/C34H32ClN3O8S/c1-6-46-34(41)27-26(21-8-7-9-23(43-3)29(21)45-5)28(31(39)37-20-13-11-19(35)12-14-20)33-38(30(27)36)32(40)25(47-33)17-18-10-15-22(42-2)24(16-18)44-4/h7-17,26H,6,36H2,1-5H3,(H,37,39)/b25-17+
• InChIKey: WLRJBIPTAIUJRD-KOEQRZSOSA-N
• XLogP: 3.70
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.16
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 17273531) is ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(OC)c(OC)c3)c2=O)=C(C(=O)Nc2ccc(Cl)cc2)C1c1cccc(OC)c1OC.

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

The InChIKey is WLRJBIPTAIUJRD-KOEQRZSOSA-N. The full InChI is InChI=1S/C34H32ClN3O8S/c1-6-46-34(41)27-26(21-8-7-9-23(43-3)29(21)45-5)28(31(39)37-20-13-11-19(35)12-14-20)33-38(30(27)36)32(40)25(47-33)17-18-10-15-22(42-2)24(16-18)44-4/h7-17,26H,6,36H2,1-5H3,(H,37,39)/b25-17+.

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

ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 678.16 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 17273531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).