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

C26H22Cl2N2O5S — CID 3398829

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

propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3398829) has the molecular formula C26H22Cl2N2O5S and a molecular weight of 545.44 g/mol. Its IUPAC name is propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3398829
• Molecular Formula: C26H22Cl2N2O5S
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.06
• IUPAC Name: propan-2-yl 2-[(2,4-dichlorophenyl)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)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Cl)cc4Cl)c(=O)n32)cc1
• InChI: InChI=1S/C26H22Cl2N2O5S/c1-13(2)35-25(33)21-14(3)29-26-30(22(21)15-5-7-16(8-6-15)24(32)34-4)23(31)20(36-26)11-17-9-10-18(27)12-19(17)28/h5-13,22H,1-4H3
• InChIKey: AVPFONDRVYMMBB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3398829) is propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(2,4-dichlorophenyl)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)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Cl)cc4Cl)c(=O)n32)cc1.

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

The InChIKey is AVPFONDRVYMMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O5S/c1-13(2)35-25(33)21-14(3)29-26-30(22(21)15-5-7-16(8-6-15)24(32)34-4)23(31)20(36-26)11-17-9-10-18(27)12-19(17)28/h5-13,22H,1-4H3.

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

propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 545.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).