(2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C13H13N3O4S2 — CID 100831027

IUPAC(2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1cnc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)s1
InChIInChI=1S/C13H13N3O4S2/c1-7-6-14-13(21-7)16-22(18,19)9-3-4-11-10(5-9)15-12(17)8(2)20-11/h3-6,8H,1-2H3,(H,14,16)(H,15,17)/t8-/m0/s1
InChIKeyBRSIHIVLPOSLFJ-QMMMGPOBSA-N
MW339.40 g/mol
LogP1.97
Rot. Bonds3

About (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

(2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 100831027) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID100831027
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name(2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1cnc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)s1
InChIInChI=1S/C13H13N3O4S2/c1-7-6-14-13(21-7)16-22(18,19)9-3-4-11-10(5-9)15-12(17)8(2)20-11/h3-6,8H,1-2H3,(H,14,16)(H,15,17)/t8-/m0/s1
InChIKeyBRSIHIVLPOSLFJ-QMMMGPOBSA-N
XLogP1.97
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 110210997
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 171138533
(2R)-2-methyl-N-(4-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 25301090
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
N-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51072921
3,4-difluoro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844849
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 25326023
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8844810
(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831049
2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962904
(2R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 100831027) is (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is Cc1cnc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)s1.
What is the InChIKey of (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is BRSIHIVLPOSLFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c1-7-6-14-13(21-7)16-22(18,19)9-3-4-11-10(5-9)15-12(17)8(2)20-11/h3-6,8H,1-2H3,(H,14,16)(H,15,17)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
(2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 339.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 100831027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).