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

C23H16N4O5S2 — CID 46336571

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

N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46336571) has the molecular formula C23H16N4O5S2 and a molecular weight of 492.54 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]-1,3-benzodioxole-5-carboxamide.

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]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 46336571
• Molecular Formula: C23H16N4O5S2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.06
• IUPAC Name: N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1cc2nc(CSc3nc4ccc(NC(=O)c5ccc6c(c5)OCO6)cc4s3)cc(=O)n2o1
• InChI: InChI=1S/C23H16N4O5S2/c1-12-6-20-24-15(9-21(28)27(20)32-12)10-33-23-26-16-4-3-14(8-19(16)34-23)25-22(29)13-2-5-17-18(7-13)31-11-30-17/h2-9H,10-11H2,1H3,(H,25,29)
• InChIKey: KMZKMPCGRZJXIL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-1,3-benzodioxole-5-carboxamide?

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]-1,3-benzodioxole-5-carboxamide (CID 46336571) is N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide.

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]-1,3-benzodioxole-5-carboxamide?

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]-1,3-benzodioxole-5-carboxamide is Cc1cc2nc(CSc3nc4ccc(NC(=O)c5ccc6c(c5)OCO6)cc4s3)cc(=O)n2o1.

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]-1,3-benzodioxole-5-carboxamide?

The InChIKey is KMZKMPCGRZJXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5S2/c1-12-6-20-24-15(9-21(28)27(20)32-12)10-33-23-26-16-4-3-14(8-19(16)34-23)25-22(29)13-2-5-17-18(7-13)31-11-30-17/h2-9H,10-11H2,1H3,(H,25,29).

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]-1,3-benzodioxole-5-carboxamide?

N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46336571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).