N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C18H18N2O2S — CID 17420016

IUPACN-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccccc1C(C)NC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H18N2O2S/c1-11-5-3-4-6-14(11)12(2)19-18(22)13-7-8-16-15(9-13)20-17(21)10-23-16/h3-9,12H,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyCGSLRCUPDXZMQL-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.53
Rot. Bonds3

About N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 17420016) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID17420016
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccccc1C(C)NC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H18N2O2S/c1-11-5-3-4-6-14(11)12(2)19-18(22)13-7-8-16-15(9-13)20-17(21)10-23-16/h3-9,12H,10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyCGSLRCUPDXZMQL-UHFFFAOYSA-N
XLogP3.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-N-[(1R)-1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41074467
3-oxo-N-[1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
CID 51118129
N-(6-methylheptan-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4877312
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
3-hydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 60638374
3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 103955435
N-[2-(ethylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119504574
6-[1-(2-hydroxyphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43723190
4-N-[1-(2-methylphenyl)ethyl]benzene-1,4-dicarboxamide
CID 51175514
N-(4-fluoro-2-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 40616547

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 17420016) is N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is Cc1ccccc1C(C)NC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is CGSLRCUPDXZMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-5-3-4-6-14(11)12(2)19-18(22)13-7-8-16-15(9-13)20-17(21)10-23-16/h3-9,12H,10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 17420016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).