(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C16H13NO3S — CID 51149547

IUPAC(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cccc(OC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C16H13NO3S/c1-10-3-2-4-12(7-10)20-16(19)11-5-6-14-13(8-11)17-15(18)9-21-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyWUFCRIDKPHMPEH-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.26
Rot. Bonds2

About (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 51149547) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID51149547
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cccc(OC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C16H13NO3S/c1-10-3-2-4-12(7-10)20-16(19)11-5-6-14-13(8-11)17-15(18)9-21-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyWUFCRIDKPHMPEH-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26686340
(2-fluorophenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 78776780
(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506050
(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 17454387
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506008
(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7627996
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 55344492
N-[4-(4-methylphenoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7980632
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
N-[3-(2-methoxyethoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55879605

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 51149547) is (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1cccc(OC(=O)c2ccc3c(c2)NC(=O)CS3)c1.
What is the InChIKey of (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is WUFCRIDKPHMPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-3-2-4-12(7-10)20-16(19)11-5-6-14-13(8-11)17-15(18)9-21-14/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 51149547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).