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

C22H29N3O4S2 — CID 54118940

IUPAC2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCCCCCCCCS(=O)Cc1cc(NC(=O)C2C(=O)c3ccccc3SN2C)no1
InChIInChI=1S/C22H29N3O4S2/c1-3-4-5-6-7-10-13-31(28)15-16-14-19(24-29-16)23-22(27)20-21(26)17-11-8-9-12-18(17)30-25(20)2/h8-9,11-12,14,20H,3-7,10,13,15H2,1-2H3,(H,23,24,27)
InChIKeyNMHACZIGCDCMRG-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.43
Rot. Bonds11

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

2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 54118940) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID54118940
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCCCCCCCCS(=O)Cc1cc(NC(=O)C2C(=O)c3ccccc3SN2C)no1
InChIInChI=1S/C22H29N3O4S2/c1-3-4-5-6-7-10-13-31(28)15-16-14-19(24-29-16)23-22(27)20-21(26)17-11-8-9-12-18(17)30-25(20)2/h8-9,11-12,14,20H,3-7,10,13,15H2,1-2H3,(H,23,24,27)
InChIKeyNMHACZIGCDCMRG-UHFFFAOYSA-N
XLogP4.43
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 54118940) is 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide is CCCCCCCCS(=O)Cc1cc(NC(=O)C2C(=O)c3ccccc3SN2C)no1.
What is the InChIKey of 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is NMHACZIGCDCMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-3-4-5-6-7-10-13-31(28)15-16-14-19(24-29-16)23-22(27)20-21(26)17-11-8-9-12-18(17)30-25(20)2/h8-9,11-12,14,20H,3-7,10,13,15H2,1-2H3,(H,23,24,27).
What are the key properties of 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(octylsulfinylmethyl)-1,2-oxazol-3-yl]-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54118940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).