methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22Cl2N2O4S — CID 129442698

About methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442698) has the molecular formula C25H22Cl2N2O4S and a molecular weight of 517.43 g/mol. Its IUPAC name is methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442698
• Molecular Formula: C25H22Cl2N2O4S
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.07
• IUPAC Name: methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2sc(=Cc3cccc(Cl)c3Cl)c(=O)n21
• InChI: InChI=1S/C25H22Cl2N2O4S/c1-4-12-33-18-11-6-5-9-16(18)22-20(24(31)32-3)14(2)28-25-29(22)23(30)19(34-25)13-15-8-7-10-17(26)21(15)27/h5-11,13,22H,4,12H2,1-3H3/t22-/m0/s1
• InChIKey: INUHADPHKQJJBH-QFIPXVFZSA-N
• XLogP: 4.50
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442698) is methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2sc(=Cc3cccc(Cl)c3Cl)c(=O)n21.

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

The InChIKey is INUHADPHKQJJBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4S/c1-4-12-33-18-11-6-5-9-16(18)22-20(24(31)32-3)14(2)28-25-29(22)23(30)19(34-25)13-15-8-7-10-17(26)21(15)27/h5-11,13,22H,4,12H2,1-3H3/t22-/m0/s1.

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

methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).