N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

C24H20N4O4S2 — CID 20939545

About N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide (PubChem CID 20939545) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
• PubChem CID: 20939545
• Molecular Formula: C24H20N4O4S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.09
• IUPAC Name: N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
• SMILES: Cc1cccc(OCC(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)c1
• InChI: InChI=1S/C24H20N4O4S2/c1-14-4-3-5-18(8-14)31-12-22(29)26-16-6-7-19-20(10-16)34-24(27-19)33-13-17-11-23(30)28-21(25-17)9-15(2)32-28/h3-11H,12-13H2,1-2H3,(H,26,29)
• InChIKey: YSKKVWNXFJEOKQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide?

The IUPAC name of N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide (CID 20939545) is N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide.

What is the SMILES notation for N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide?

The canonical SMILES for N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)c1.

What is the InChIKey of N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide?

The InChIKey is YSKKVWNXFJEOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-14-4-3-5-18(8-14)31-12-22(29)26-16-6-7-19-20(10-16)34-24(27-19)33-13-17-11-23(30)28-21(25-17)9-15(2)32-28/h3-11H,12-13H2,1-2H3,(H,26,29).

What are the key properties of N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide?

N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide has a molecular weight of 492.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 20939545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).