N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H17N3O5S2 — CID 133203649

IUPACN-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCn1c(=O)sc2cc(NC(=O)C3CN(S(C)(=O)=O)c4ccccc4O3)ccc21
InChIInChI=1S/C18H17N3O5S2/c1-20-13-8-7-11(9-16(13)27-18(20)23)19-17(22)15-10-21(28(2,24)25)12-5-3-4-6-14(12)26-15/h3-9,15H,10H2,1-2H3,(H,19,22)
InChIKeyJWJVNONPHWHFIB-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.77
Rot. Bonds3

About N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133203649) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133203649
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC NameN-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCn1c(=O)sc2cc(NC(=O)C3CN(S(C)(=O)=O)c4ccccc4O3)ccc21
InChIInChI=1S/C18H17N3O5S2/c1-20-13-8-7-11(9-16(13)27-18(20)23)19-17(22)15-10-21(28(2,24)25)12-5-3-4-6-14(12)26-15/h3-9,15H,10H2,1-2H3,(H,19,22)
InChIKeyJWJVNONPHWHFIB-UHFFFAOYSA-N
XLogP1.77
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133244814
4-(4-methoxyphenyl)sulfonyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133203680
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 22434240
(2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100541095
(2S)-N-(3-acetamidophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38102178
(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92673567
4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133203681
(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490432
(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491629
(2R)-4-(4-chlorophenyl)sulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100555275
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925421

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133203649) is N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cn1c(=O)sc2cc(NC(=O)C3CN(S(C)(=O)=O)c4ccccc4O3)ccc21.
What is the InChIKey of N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JWJVNONPHWHFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-20-13-8-7-11(9-16(13)27-18(20)23)19-17(22)15-10-21(28(2,24)25)12-5-3-4-6-14(12)26-15/h3-9,15H,10H2,1-2H3,(H,19,22).
What are the key properties of N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133203649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).