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

C25H23ClN2O4S — CID 3518430

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

propan-2-yl 2-[(3-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3518430) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is propan-2-yl 2-[(3-chlorophenyl)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 2-[(3-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3518430
• Molecular Formula: C25H23ClN2O4S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.11
• IUPAC Name: propan-2-yl 2-[(3-chlorophenyl)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=c3sc(=Cc4cccc(Cl)c4)c(=O)n32)cc1
• InChI: InChI=1S/C25H23ClN2O4S/c1-14(2)32-24(30)21-15(3)27-25-28(22(21)17-8-10-19(31-4)11-9-17)23(29)20(33-25)13-16-6-5-7-18(26)12-16/h5-14,22H,1-4H3
• InChIKey: ONFQZCUTCIPLCN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-chlorophenyl)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 2-[(3-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3518430) is propan-2-yl 2-[(3-chlorophenyl)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 2-[(3-chlorophenyl)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 2-[(3-chlorophenyl)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=c3sc(=Cc4cccc(Cl)c4)c(=O)n32)cc1.

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

The InChIKey is ONFQZCUTCIPLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-14(2)32-24(30)21-15(3)27-25-28(22(21)17-8-10-19(31-4)11-9-17)23(29)20(33-25)13-16-6-5-7-18(26)12-16/h5-14,22H,1-4H3.

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

propan-2-yl 2-[(3-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.99 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3518430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).