(2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide

C28H17N7O8S — CID 17273050

About (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide

(2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide (PubChem CID 17273050) has the molecular formula C28H17N7O8S and a molecular weight of 611.55 g/mol. Its IUPAC name is (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide.

Molecular Properties

• Compound Name: (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
• PubChem CID: 17273050
• Molecular Formula: C28H17N7O8S
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.09
• IUPAC Name: (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
• SMILES: N#CC1=C(N)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H17N7O8S/c29-14-21-23(16-6-10-19(11-7-16)34(40)41)24(26(36)31-17-2-1-3-20(13-17)35(42)43)28-32(25(21)30)27(37)22(44-28)12-15-4-8-18(9-5-15)33(38)39/h1-13,23H,30H2,(H,31,36)/b22-12-
• InChIKey: UEICFHFFQPOMBO-UUYOSTAYSA-N
• XLogP: 2.70
• TPSA: 230.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?

The IUPAC name of (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide (CID 17273050) is (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide.

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

The canonical SMILES for (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide is N#CC1=C(N)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is UEICFHFFQPOMBO-UUYOSTAYSA-N. The full InChI is InChI=1S/C28H17N7O8S/c29-14-21-23(16-6-10-19(11-7-16)34(40)41)24(26(36)31-17-2-1-3-20(13-17)35(42)43)28-32(25(21)30)27(37)22(44-28)12-15-4-8-18(9-5-15)33(38)39/h1-13,23H,30H2,(H,31,36)/b22-12-.

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

(2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide has a molecular weight of 611.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-amino-6-cyano-N-(3-nitrophenyl)-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 17273050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).