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

C24H20BrClN2O4S — CID 3322834

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

propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3322834) has the molecular formula C24H20BrClN2O4S and a molecular weight of 547.86 g/mol. Its IUPAC name is propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3322834
• Molecular Formula: C24H20BrClN2O4S
• Molecular Weight: 547.86 g/mol
• Exact Mass: 546.00
• IUPAC Name: propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)n2c(sc(=Cc3cc(Br)ccc3O)c2=O)=N1
• InChI: InChI=1S/C24H20BrClN2O4S/c1-12(2)32-23(31)20-13(3)27-24-28(21(20)16-6-4-5-7-17(16)26)22(30)19(33-24)11-14-10-15(25)8-9-18(14)29/h4-12,21,29H,1-3H3
• InChIKey: HDLNTQVPCKNCKL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.86
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3322834) is propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)n2c(sc(=Cc3cc(Br)ccc3O)c2=O)=N1.

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

The InChIKey is HDLNTQVPCKNCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN2O4S/c1-12(2)32-23(31)20-13(3)27-24-28(21(20)16-6-4-5-7-17(16)26)22(30)19(33-24)11-14-10-15(25)8-9-18(14)29/h4-12,21,29H,1-3H3.

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

propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.86 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3322834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).