4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid

C17H15NO3S — CID 4073504

IUPAC4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESCc1cccc(CN2C(=O)CSc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C17H15NO3S/c1-11-3-2-4-12(7-11)9-18-14-8-13(17(20)21)5-6-15(14)22-10-16(18)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyIHEQJIDCXQNPPV-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.33
Rot. Bonds3

About 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid

4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid (PubChem CID 4073504) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
PubChem CID4073504
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESCc1cccc(CN2C(=O)CSc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C17H15NO3S/c1-11-3-2-4-12(7-11)9-18-14-8-13(17(20)21)5-6-15(14)22-10-16(18)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyIHEQJIDCXQNPPV-UHFFFAOYSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339809
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 26029099
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92653977
N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 161084593
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
CID 152959970
N-cyclohexyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4168928

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid (CID 4073504) is 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid is Cc1cccc(CN2C(=O)CSc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is IHEQJIDCXQNPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-3-2-4-12(7-11)9-18-14-8-13(17(20)21)5-6-15(14)22-10-16(18)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 4073504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).