methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate

C18H16ClNO3S — CID 165340774

IUPACmethyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1C)C(=O)CS2
InChIInChI=1S/C18H16ClNO3S/c1-11-13(4-3-5-14(11)19)9-20-15-8-12(18(22)23-2)6-7-16(15)24-10-17(20)21/h3-8H,9-10H2,1-2H3
InChIKeyWWLFGSKFMRPPDN-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.07
Rot. Bonds3

About methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate

methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 165340774) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID165340774
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Namemethyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1C)C(=O)CS2
InChIInChI=1S/C18H16ClNO3S/c1-11-13(4-3-5-14(11)19)9-20-15-8-12(18(22)23-2)6-7-16(15)24-10-17(20)21/h3-8H,9-10H2,1-2H3
InChIKeyWWLFGSKFMRPPDN-UHFFFAOYSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579257
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
CID 129162121
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4165945
N-cyclopentyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5064081
4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776945
phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 166061398
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium
CID 3584464
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (CID 165340774) is methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1C)C(=O)CS2.
What is the InChIKey of methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is WWLFGSKFMRPPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-11-13(4-3-5-14(11)19)9-20-15-8-12(18(22)23-2)6-7-16(15)24-10-17(20)21/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 165340774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).