benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H19FN2O3S2 — CID 51045017

About benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 51045017) has the molecular formula C26H19FN2O3S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 51045017
• Molecular Formula: C26H19FN2O3S2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.08
• IUPAC Name: benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)n2c(s/c(=C\c3cccs3)c2=O)=N1
• InChI: InChI=1S/C26H19FN2O3S2/c1-16-22(25(31)32-15-17-6-3-2-4-7-17)23(18-9-11-19(27)12-10-18)29-24(30)21(34-26(29)28-16)14-20-8-5-13-33-20/h2-14,23H,15H2,1H3/b21-14-
• InChIKey: JNBSFUXEZZHPKS-STZFKDTASA-N
• XLogP: 4.18
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 51045017) is benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)n2c(s/c(=C\c3cccs3)c2=O)=N1.

What is the InChIKey of benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JNBSFUXEZZHPKS-STZFKDTASA-N. The full InChI is InChI=1S/C26H19FN2O3S2/c1-16-22(25(31)32-15-17-6-3-2-4-7-17)23(18-9-11-19(27)12-10-18)29-24(30)21(34-26(29)28-16)14-20-8-5-13-33-20/h2-14,23H,15H2,1H3/b21-14-.

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

benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 51045017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).