N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H17ClN4O2S — CID 50841749

About N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 50841749) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
• PubChem CID: 50841749
• Molecular Formula: C21H17ClN4O2S
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.08
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
• SMILES: Cc1cccc(-c2nsc3c(=O)n(CC(=O)NCc4ccccc4Cl)cnc23)c1
• InChI: InChI=1S/C21H17ClN4O2S/c1-13-5-4-7-14(9-13)18-19-20(29-25-18)21(28)26(12-24-19)11-17(27)23-10-15-6-2-3-8-16(15)22/h2-9,12H,10-11H2,1H3,(H,23,27)
• InChIKey: MQGKTEKPZTYEAB-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 50841749) is N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is Cc1cccc(-c2nsc3c(=O)n(CC(=O)NCc4ccccc4Cl)cnc23)c1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?

The InChIKey is MQGKTEKPZTYEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-13-5-4-7-14(9-13)18-19-20(29-25-18)21(28)26(12-24-19)11-17(27)23-10-15-6-2-3-8-16(15)22/h2-9,12H,10-11H2,1H3,(H,23,27).

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?

N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 424.91 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 50841749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).