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

C23H31N3O4S2 — CID 70411204

IUPAC4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
SMILESCCCCCCCCCS(=O)Cc1cc(NC(=O)C2=C(O)c3ccccc3SN2C)no1
InChIInChI=1S/C23H31N3O4S2/c1-3-4-5-6-7-8-11-14-32(29)16-17-15-20(25-30-17)24-23(28)21-22(27)18-12-9-10-13-19(18)31-26(21)2/h9-10,12-13,15,27H,3-8,11,14,16H2,1-2H3,(H,24,25,28)
InChIKeyZNQKDYJNLOJMSI-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.49
Rot. Bonds12

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

4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide (PubChem CID 70411204) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
PubChem CID70411204
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
SMILESCCCCCCCCCS(=O)Cc1cc(NC(=O)C2=C(O)c3ccccc3SN2C)no1
InChIInChI=1S/C23H31N3O4S2/c1-3-4-5-6-7-8-11-14-32(29)16-17-15-20(25-30-17)24-23(28)21-22(27)18-12-9-10-13-19(18)31-26(21)2/h9-10,12-13,15,27H,3-8,11,14,16H2,1-2H3,(H,24,25,28)
InChIKeyZNQKDYJNLOJMSI-UHFFFAOYSA-N
XLogP5.49
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide (CID 70411204) is 4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide is CCCCCCCCCS(=O)Cc1cc(NC(=O)C2=C(O)c3ccccc3SN2C)no1.
What is the InChIKey of 4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?
The InChIKey is ZNQKDYJNLOJMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-3-4-5-6-7-8-11-14-32(29)16-17-15-20(25-30-17)24-23(28)21-22(27)18-12-9-10-13-19(18)31-26(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-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide?
4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 5.49, 12 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-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 70411204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).