propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22ClFN2O4S — CID 46949897

About propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46949897) has the molecular formula C25H22ClFN2O4S and a molecular weight of 500.98 g/mol. Its IUPAC name is propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46949897
• Molecular Formula: C25H22ClFN2O4S
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.10
• IUPAC Name: propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(F)cccc4Cl)c(=O)n32)cc1
• InChI: InChI=1S/C25H22ClFN2O4S/c1-13(2)33-24(31)21-14(3)28-25-29(22(21)15-8-10-16(32-4)11-9-15)23(30)20(34-25)12-17-18(26)6-5-7-19(17)27/h5-13,22H,1-4H3/b20-12+
• InChIKey: GIDYJVQACGCOOT-UDWIEESQSA-N
• XLogP: 3.99
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46949897) is propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(F)cccc4Cl)c(=O)n32)cc1.

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

The InChIKey is GIDYJVQACGCOOT-UDWIEESQSA-N. The full InChI is InChI=1S/C25H22ClFN2O4S/c1-13(2)33-24(31)21-14(3)28-25-29(22(21)15-8-10-16(32-4)11-9-15)23(30)20(34-25)12-17-18(26)6-5-7-19(17)27/h5-13,22H,1-4H3/b20-12+.

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

propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46949897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).