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

C29H25N3O6S2 — CID 5119492

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

propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5119492) has the molecular formula C29H25N3O6S2 and a molecular weight of 575.67 g/mol. Its IUPAC name is propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5119492
• Molecular Formula: C29H25N3O6S2
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.12
• IUPAC Name: propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CSc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n32)cc1
• InChI: InChI=1S/C29H25N3O6S2/c1-16(2)37-28(34)25-17(3)30-29-31(26(25)18-9-12-20(39-4)13-10-18)27(33)24(40-29)15-19-11-14-23(38-19)21-7-5-6-8-22(21)32(35)36/h5-16,26H,1-4H3
• InChIKey: RGUBUFQMKLMUEY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 116.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5119492) is propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n32)cc1.

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

The InChIKey is RGUBUFQMKLMUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S2/c1-16(2)37-28(34)25-17(3)30-29-31(26(25)18-9-12-20(39-4)13-10-18)27(33)24(40-29)15-19-11-14-23(38-19)21-7-5-6-8-22(21)32(35)36/h5-16,26H,1-4H3.

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

propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.67 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5119492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).