propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26ClN3O6S — CID 6516676

About propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6516676) has the molecular formula C30H26ClN3O6S and a molecular weight of 592.07 g/mol. Its IUPAC name is propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6516676
• Molecular Formula: C30H26ClN3O6S
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.12
• IUPAC Name: propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c2=O)=N1
• InChI: InChI=1S/C30H26ClN3O6S/c1-15(2)39-29(36)26-18(5)32-30-33(27(26)19-6-8-21(31)9-7-19)28(35)25(41-30)14-22-10-11-24(40-22)20-12-16(3)17(4)23(13-20)34(37)38/h6-15,27H,1-5H3/b25-14-
• InChIKey: YTXMANFJSANOMY-QFEZKATASA-N
• XLogP: 5.63
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
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 propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6516676) is propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c2=O)=N1.

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

The InChIKey is YTXMANFJSANOMY-QFEZKATASA-N. The full InChI is InChI=1S/C30H26ClN3O6S/c1-15(2)39-29(36)26-18(5)32-30-33(27(26)19-6-8-21(31)9-7-19)28(35)25(41-30)14-22-10-11-24(40-22)20-12-16(3)17(4)23(13-20)34(37)38/h6-15,27H,1-5H3/b25-14-.

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

propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.07 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z)-5-(4-chlorophenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6516676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).