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

C22H29N3O3S2 — CID 70410277

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

4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide (PubChem CID 70410277) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
• PubChem CID: 70410277
• Molecular Formula: C22H29N3O3S2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.17
• IUPAC Name: 4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
• SMILES: CCCCCCCCSCc1cc(NC(=O)C2=C(O)c3ccccc3SN2C)no1
• InChI: InChI=1S/C22H29N3O3S2/c1-3-4-5-6-7-10-13-29-15-16-14-19(24-28-16)23-22(27)20-21(26)17-11-8-9-12-18(17)30-25(20)2/h8-9,11-12,14,26H,3-7,10,13,15H2,1-2H3,(H,23,24,27)
• InChIKey: ZCAOYDBYCFBCNX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 78.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?

The IUPAC name of 4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide (CID 70410277) is 4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide.

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

The canonical SMILES for 4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide is CCCCCCCCSCc1cc(NC(=O)C2=C(O)c3ccccc3SN2C)no1.

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

The InChIKey is ZCAOYDBYCFBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-3-4-5-6-7-10-13-29-15-16-14-19(24-28-16)23-22(27)20-21(26)17-11-8-9-12-18(17)30-25(20)2/h8-9,11-12,14,26H,3-7,10,13,15H2,1-2H3,(H,23,24,27).

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

4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide has a molecular weight of 447.63 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 70410277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).