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

C30H22Cl2N4O6S — CID 17273580

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

ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 17273580) has the molecular formula C30H22Cl2N4O6S and a molecular weight of 637.50 g/mol. Its IUPAC name is ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 17273580
• Molecular Formula: C30H22Cl2N4O6S
• Molecular Weight: 637.50 g/mol
• Exact Mass: 636.06
• IUPAC Name: ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• SMILES: CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1c1ccccc1Cl
• InChI: InChI=1S/C30H22Cl2N4O6S/c1-2-42-30(39)24-23(19-8-4-6-10-21(19)32)25(27(37)34-17-11-13-18(14-12-17)36(40)41)29-35(26(24)33)28(38)22(43-29)15-16-7-3-5-9-20(16)31/h3-15,23H,2,33H2,1H3,(H,34,37)/b22-15-
• InChIKey: DGELUFSMIFUQLN-JCMHNJIXSA-N
• XLogP: 4.23
• TPSA: 146.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.50
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 17273580) is ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3Cl)c2=O)=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1c1ccccc1Cl.

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

The InChIKey is DGELUFSMIFUQLN-JCMHNJIXSA-N. The full InChI is InChI=1S/C30H22Cl2N4O6S/c1-2-42-30(39)24-23(19-8-4-6-10-21(19)32)25(27(37)34-17-11-13-18(14-12-17)36(40)41)29-35(26(24)33)28(38)22(43-29)15-16-7-3-5-9-20(16)31/h3-15,23H,2,33H2,1H3,(H,34,37)/b22-15-.

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

ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 637.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 17273580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).