N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

C21H27N3O5S2 — CID 54205029

IUPACN-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCCCCCCCS(=O)(=O)Cc1cc(NC(=O)C2C(=O)c3ccccc3SN2C)no1
InChIInChI=1S/C21H27N3O5S2/c1-3-4-5-6-9-12-31(27,28)14-15-13-18(23-29-15)22-21(26)19-20(25)16-10-7-8-11-17(16)30-24(19)2/h7-8,10-11,13,19H,3-6,9,12,14H2,1-2H3,(H,22,23,26)
InChIKeyPRXQJDJJHZQGBV-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.70
Rot. Bonds10

About N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 54205029) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID54205029
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC NameN-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCCCCCCCS(=O)(=O)Cc1cc(NC(=O)C2C(=O)c3ccccc3SN2C)no1
InChIInChI=1S/C21H27N3O5S2/c1-3-4-5-6-9-12-31(27,28)14-15-13-18(23-29-15)22-21(26)19-20(25)16-10-7-8-11-17(16)30-24(19)2/h7-8,10-11,13,19H,3-6,9,12,14H2,1-2H3,(H,22,23,26)
InChIKeyPRXQJDJJHZQGBV-UHFFFAOYSA-N
XLogP3.70
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 54205029) is N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is CCCCCCCS(=O)(=O)Cc1cc(NC(=O)C2C(=O)c3ccccc3SN2C)no1.
What is the InChIKey of N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is PRXQJDJJHZQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-3-4-5-6-9-12-31(27,28)14-15-13-18(23-29-15)22-21(26)19-20(25)16-10-7-8-11-17(16)30-24(19)2/h7-8,10-11,13,19H,3-6,9,12,14H2,1-2H3,(H,22,23,26).
What are the key properties of N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(heptylsulfonylmethyl)-1,2-oxazol-3-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54205029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).