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

C22H16BrClN2O3S — CID 3395986

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

methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3395986) has the molecular formula C22H16BrClN2O3S and a molecular weight of 503.81 g/mol. Its IUPAC name is methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3395986
• Molecular Formula: C22H16BrClN2O3S
• Molecular Weight: 503.81 g/mol
• Exact Mass: 501.98
• IUPAC Name: methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cccc(Br)c3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C22H16BrClN2O3S/c1-12-18(21(28)29-2)19(14-6-8-16(24)9-7-14)26-20(27)17(30-22(26)25-12)11-13-4-3-5-15(23)10-13/h3-11,19H,1-2H3
• InChIKey: IFHZAQFFGKULHX-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.81
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3395986) is methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cccc(Br)c3)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is IFHZAQFFGKULHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2O3S/c1-12-18(21(28)29-2)19(14-6-8-16(24)9-7-14)26-20(27)17(30-22(26)25-12)11-13-4-3-5-15(23)10-13/h3-11,19H,1-2H3.

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

methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.81 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3395986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).