2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C20H17N5O2S2 — CID 135541146

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 135541146) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• PubChem CID: 135541146
• Molecular Formula: C20H17N5O2S2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.08
• IUPAC Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(N)cc(=O)[nH]4)cc3)sc2c1
• InChI: InChI=1S/C20H17N5O2S2/c1-11-2-7-14-15(8-11)29-19(23-14)12-3-5-13(6-4-12)22-18(27)10-28-20-24-16(21)9-17(26)25-20/h2-9H,10H2,1H3,(H,22,27)(H3,21,24,25,26)
• InChIKey: ARYCTTPQCWRUOC-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 135541146) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(N)cc(=O)[nH]4)cc3)sc2c1.

What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The InChIKey is ARYCTTPQCWRUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c1-11-2-7-14-15(8-11)29-19(23-14)12-3-5-13(6-4-12)22-18(27)10-28-20-24-16(21)9-17(26)25-20/h2-9H,10H2,1H3,(H,22,27)(H3,21,24,25,26).

What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 423.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 135541146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).