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

C25H22BrClN2O4S — CID 22307456

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

propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22307456) has the molecular formula C25H22BrClN2O4S and a molecular weight of 561.89 g/mol. Its IUPAC name is propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 22307456
• Molecular Formula: C25H22BrClN2O4S
• Molecular Weight: 561.89 g/mol
• Exact Mass: 560.02
• IUPAC Name: propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(/C=c2/sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1Br
• InChI: InChI=1S/C25H22BrClN2O4S/c1-13(2)33-24(31)21-14(3)28-25-29(22(21)16-6-8-17(27)9-7-16)23(30)20(34-25)12-15-5-10-19(32-4)18(26)11-15/h5-13,22H,1-4H3/b20-12+
• InChIKey: RHUYTTYXKGWTPO-UDWIEESQSA-N
• XLogP: 4.61
• 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	561.89
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22307456) is propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-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-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(/C=c2/sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1Br.

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

The InChIKey is RHUYTTYXKGWTPO-UDWIEESQSA-N. The full InChI is InChI=1S/C25H22BrClN2O4S/c1-13(2)33-24(31)21-14(3)28-25-29(22(21)16-6-8-17(27)9-7-16)23(30)20(34-25)12-15-5-10-19(32-4)18(26)11-15/h5-13,22H,1-4H3/b20-12+.

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

propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.89 g/mol, XLogP of 4.61, 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-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22307456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).