(2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C32H23ClN4O6S — CID 21208480

About (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21208480) has the molecular formula C32H23ClN4O6S and a molecular weight of 627.08 g/mol. Its IUPAC name is (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21208480
• Molecular Formula: C32H23ClN4O6S
• Molecular Weight: 627.08 g/mol
• Exact Mass: 626.10
• IUPAC Name: (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)o1
• InChI: InChI=1S/C32H23ClN4O6S/c1-18-28(30(38)35-21-6-4-3-5-7-21)29(19-8-10-20(33)11-9-19)36-31(39)27(44-32(36)34-18)17-23-13-15-25(43-23)24-14-12-22(37(40)41)16-26(24)42-2/h3-17,29H,1-2H3,(H,35,38)/b27-17-
• InChIKey: UTZHGTSNHGVOPT-PKAZHMFMSA-N
• XLogP: 5.70
• TPSA: 128.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.08
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
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 (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21208480) is (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)o1.

What is the InChIKey of (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is UTZHGTSNHGVOPT-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H23ClN4O6S/c1-18-28(30(38)35-21-6-4-3-5-7-21)29(19-8-10-20(33)11-9-19)36-31(39)27(44-32(36)34-18)17-23-13-15-25(43-23)24-14-12-22(37(40)41)16-26(24)42-2/h3-17,29H,1-2H3,(H,35,38)/b27-17-.

What are the key properties of (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 627.08 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-(4-chlorophenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21208480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).