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

C29H24BrN3O6S — CID 4227013

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

methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4227013) has the molecular formula C29H24BrN3O6S and a molecular weight of 622.50 g/mol. Its IUPAC name is methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4227013
• Molecular Formula: C29H24BrN3O6S
• Molecular Weight: 622.50 g/mol
• Exact Mass: 621.06
• IUPAC Name: methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H24BrN3O6S/c1-15(2)17-5-7-18(8-6-17)26-25(28(35)38-4)16(3)31-29-32(26)27(34)24(40-29)14-20-10-12-23(39-20)21-11-9-19(33(36)37)13-22(21)30/h5-15,26H,1-4H3
• InChIKey: QVBOVMXZQUIBPV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.50
LogP ≤ 5	5.46
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 methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4227013) is methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is QVBOVMXZQUIBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O6S/c1-15(2)17-5-7-18(8-6-17)26-25(28(35)38-4)16(3)31-29-32(26)27(34)24(40-29)14-20-10-12-23(39-20)21-11-9-19(33(36)37)13-22(21)30/h5-15,26H,1-4H3.

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

methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 622.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4227013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).