2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25FN2O5S — CID 3395321

About 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3395321) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3395321
• Molecular Formula: C27H25FN2O5S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.15
• IUPAC Name: 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1
• InChI: InChI=1S/C27H25FN2O5S/c1-15(2)14-35-26(33)22-16(3)29-27-30(23(22)18-7-9-19(10-8-18)25(32)34-4)24(31)21(36-27)13-17-5-11-20(28)12-6-17/h5-13,15,23H,14H2,1-4H3
• InChIKey: YJPDMHGPDZPULL-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3395321) is 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1.

What is the InChIKey of 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YJPDMHGPDZPULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-15(2)14-35-26(33)22-16(3)29-27-30(23(22)18-7-9-19(10-8-18)25(32)34-4)24(31)21(36-27)13-17-5-11-20(28)12-6-17/h5-13,15,23H,14H2,1-4H3.

What are the key properties of 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3395321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).