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

C23H21BrN2O4S — CID 1372627

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

methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1372627) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1372627
• Molecular Formula: C23H21BrN2O4S
• Molecular Weight: 501.40 g/mol
• Exact Mass: 500.04
• IUPAC Name: methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C23H21BrN2O4S/c1-13-19(22(28)30-3)20(15-6-10-17(29-2)11-7-15)26-21(27)18(31-23(26)25-13)12-14-4-8-16(24)9-5-14/h4-11,18,20H,12H2,1-3H3/t18-,20-/m1/s1
• InChIKey: ZVCGPVFUTISBHM-UYAOXDASSA-N
• XLogP: 4.50
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1372627) is methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is ZVCGPVFUTISBHM-UYAOXDASSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-13-19(22(28)30-3)20(15-6-10-17(29-2)11-7-15)26-21(27)18(31-23(26)25-13)12-14-4-8-16(24)9-5-14/h4-11,18,20H,12H2,1-3H3/t18-,20-/m1/s1.

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

methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 501.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1372627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).