4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide

C23H31N3O5S2 — CID 70411338

About 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide

4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide (PubChem CID 70411338) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
• PubChem CID: 70411338
• Molecular Formula: C23H31N3O5S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.17
• IUPAC Name: 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
• SMILES: CCCCCCCCCS(=O)(=O)Cc1cc(NC(=O)C2=C(O)c3ccccc3SN2C)no1
• InChI: InChI=1S/C23H31N3O5S2/c1-3-4-5-6-7-8-11-14-33(29,30)16-17-15-20(25-31-17)24-23(28)21-22(27)18-12-9-10-13-19(18)32-26(21)2/h9-10,12-13,15,27H,3-8,11,14,16H2,1-2H3,(H,24,25,28)
• InChIKey: KSEDBKDJFKQQPE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?

The IUPAC name of 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide (CID 70411338) is 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide.

What is the SMILES notation for 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?

The canonical SMILES for 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide is CCCCCCCCCS(=O)(=O)Cc1cc(NC(=O)C2=C(O)c3ccccc3SN2C)no1.

What is the InChIKey of 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?

The InChIKey is KSEDBKDJFKQQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-3-4-5-6-7-8-11-14-33(29,30)16-17-15-20(25-31-17)24-23(28)21-22(27)18-12-9-10-13-19(18)32-26(21)2/h9-10,12-13,15,27H,3-8,11,14,16H2,1-2H3,(H,24,25,28).

What are the key properties of 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?

4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 70411338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).