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

C25H22Cl2N2O3S2 — CID 3398915

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

propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3398915) has the molecular formula C25H22Cl2N2O3S2 and a molecular weight of 533.50 g/mol. Its IUPAC name is propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3398915
• Molecular Formula: C25H22Cl2N2O3S2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.04
• IUPAC Name: propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CSc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Cl)c(Cl)c4)c(=O)n32)cc1
• InChI: InChI=1S/C25H22Cl2N2O3S2/c1-13(2)32-24(31)21-14(3)28-25-29(22(21)16-6-8-17(33-4)9-7-16)23(30)20(34-25)12-15-5-10-18(26)19(27)11-15/h5-13,22H,1-4H3
• InChIKey: UQMIRVQUGNLHON-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3398915) is propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Cl)c(Cl)c4)c(=O)n32)cc1.

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

The InChIKey is UQMIRVQUGNLHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3S2/c1-13(2)32-24(31)21-14(3)28-25-29(22(21)16-6-8-17(33-4)9-7-16)23(30)20(34-25)12-15-5-10-18(26)19(27)11-15/h5-13,22H,1-4H3.

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

propan-2-yl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.50 g/mol, XLogP of 5.22, 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-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3398915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).