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

C17H15NO3S — CID 16577438

IUPAC(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1ccccc1COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C17H15NO3S/c1-11-4-2-3-5-13(11)9-21-17(20)12-6-7-15-14(8-12)18-16(19)10-22-15/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeyLQRFGFLIPIGZRL-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.40
Rot. Bonds3

About (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16577438) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16577438
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1ccccc1COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C17H15NO3S/c1-11-4-2-3-5-13(11)9-21-17(20)12-6-7-15-14(8-12)18-16(19)10-22-15/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeyLQRFGFLIPIGZRL-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506050
(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7627996
furan-3-ylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 47348563
(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 17454387
(2-phenyl-1,3-oxazol-4-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505934
(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 29404651
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
cyclohexylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239139
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
(3-methylphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51149547
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16577438) is (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1ccccc1COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is LQRFGFLIPIGZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-4-2-3-5-13(11)9-21-17(20)12-6-7-15-14(8-12)18-16(19)10-22-15/h2-8H,9-10H2,1H3,(H,18,19).
What are the key properties of (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16577438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).