4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C24H21ClN2O3S — CID 4165945

IUPAC4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2
InChIInChI=1S/C24H21ClN2O3S/c1-30-21-8-3-2-6-18(21)13-26-24(29)17-9-10-22-20(12-17)27(23(28)15-31-22)14-16-5-4-7-19(25)11-16/h2-12H,13-15H2,1H3,(H,26,29)
InChIKeyYRWKWCPLCKJIKA-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.92
Rot. Bonds6

About 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4165945) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4165945
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2
InChIInChI=1S/C24H21ClN2O3S/c1-30-21-8-3-2-6-18(21)13-26-24(29)17-9-10-22-20(12-17)27(23(28)15-31-22)14-16-5-4-7-19(25)11-16/h2-12H,13-15H2,1H3,(H,26,29)
InChIKeyYRWKWCPLCKJIKA-UHFFFAOYSA-N
XLogP4.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4165949
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5065782
6-[2-(3-chlorophenyl)ethylamino]-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109157157
5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3558270
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 165340774
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777153
3-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-propylbenzamide
CID 4004507

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4165945) is 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is YRWKWCPLCKJIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-30-21-8-3-2-6-18(21)13-26-24(29)17-9-10-22-20(12-17)27(23(28)15-31-22)14-16-5-4-7-19(25)11-16/h2-12H,13-15H2,1H3,(H,26,29).
What are the key properties of 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4165945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).