7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide

C14H12FN3O4S2 — CID 54132997

IUPAC7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cnc(NC(=O)C2C(=O)c3ccc(F)cc3S(=O)(=O)N2C)s1
InChIInChI=1S/C14H12FN3O4S2/c1-7-6-16-14(23-7)17-13(20)11-12(19)9-4-3-8(15)5-10(9)24(21,22)18(11)2/h3-6,11H,1-2H3,(H,16,17,20)
InChIKeyNVRIURGDOZOVNN-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.41
Rot. Bonds2

About 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide

7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54132997) has the molecular formula C14H12FN3O4S2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54132997
Molecular FormulaC14H12FN3O4S2
Molecular Weight369.40 g/mol
Exact Mass369.03
IUPAC Name7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cnc(NC(=O)C2C(=O)c3ccc(F)cc3S(=O)(=O)N2C)s1
InChIInChI=1S/C14H12FN3O4S2/c1-7-6-16-14(23-7)17-13(20)11-12(19)9-4-3-8(15)5-10(9)24(21,22)18(11)2/h3-6,11H,1-2H3,(H,16,17,20)
InChIKeyNVRIURGDOZOVNN-UHFFFAOYSA-N
XLogP1.41
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(5-methyl-2-thiazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide
CID 10291556
1-(4-acetylphenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 9117649
3-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1lambda6,2-benzothiazine-4-carboxamide
CID 10521875
2-methyl-1,1,4-trioxo-N-(1,3-thiazol-2-yl)-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 15592197
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-4-oxo-3H-1,2-benzothiazine-3-carboxamide
CID 54100593
2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4281540
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide
CID 10477482
6-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1lambda6,2-benzothiazine-3-carboxamide
CID 91340181
(3R)-2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2102376
(3S)-2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2102377
4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 4827139
2-[(2-fluorophenyl)sulfonylamino]-N-(5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 24249866

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide (CID 54132997) is 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide is Cc1cnc(NC(=O)C2C(=O)c3ccc(F)cc3S(=O)(=O)N2C)s1.
What is the InChIKey of 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is NVRIURGDOZOVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4S2/c1-7-6-16-14(23-7)17-13(20)11-12(19)9-4-3-8(15)5-10(9)24(21,22)18(11)2/h3-6,11H,1-2H3,(H,16,17,20).
What are the key properties of 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide?
7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54132997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).