(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C20H15ClN2O3S — CID 29404651

IUPAC(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1c(Cl)c(COC(=O)c2ccc3c(c2)NC(=O)CS3)nc2ccccc12
InChIInChI=1S/C20H15ClN2O3S/c1-11-13-4-2-3-5-14(13)22-16(19(11)21)9-26-20(25)12-6-7-17-15(8-12)23-18(24)10-27-17/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyWGIJZOVZIXRRLS-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.60
Rot. Bonds3

About (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate

(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 29404651) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID29404651
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1c(Cl)c(COC(=O)c2ccc3c(c2)NC(=O)CS3)nc2ccccc12
InChIInChI=1S/C20H15ClN2O3S/c1-11-13-4-2-3-5-14(13)22-16(19(11)21)9-26-20(25)12-6-7-17-15(8-12)23-18(24)10-27-17/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyWGIJZOVZIXRRLS-UHFFFAOYSA-N
XLogP4.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
(2-phenyl-1,3-oxazol-4-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505934
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506134
(2,5-dimethylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506050
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7593799
(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7627996
(3-chloro-4-methylquinolin-2-yl)methyl 3-(tetrazol-1-yl)benzoate
CID 9405642
(3-methoxyphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 17454387
N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 27690303
furan-3-ylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 47348563
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
cyclohexylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239139

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 29404651) is (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1c(Cl)c(COC(=O)c2ccc3c(c2)NC(=O)CS3)nc2ccccc12.
What is the InChIKey of (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is WGIJZOVZIXRRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-11-13-4-2-3-5-14(13)22-16(19(11)21)9-26-20(25)12-6-7-17-15(8-12)23-18(24)10-27-17/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
(3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 398.87 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylquinolin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 29404651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).