[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H15ClN2O5S — CID 7292145

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H15ClN2O5S/c1-25-14-4-3-11(19)7-12(14)20-16(22)8-26-18(24)10-2-5-15-13(6-10)21-17(23)9-27-15/h2-7H,8-9H2,1H3,(H,20,22)(H,21,23)
InChIKeyBPWNHZPKLRBNNF-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.19
Rot. Bonds5

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7292145) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7292145
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H15ClN2O5S/c1-25-14-4-3-11(19)7-12(14)20-16(22)8-26-18(24)10-2-5-15-13(6-10)21-17(23)9-27-15/h2-7H,8-9H2,1H3,(H,20,22)(H,21,23)
InChIKeyBPWNHZPKLRBNNF-UHFFFAOYSA-N
XLogP3.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239019
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4832939
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292162
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2536454
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46606770
N-(2,5-dimethoxyphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46798733
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7292145) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is BPWNHZPKLRBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-25-14-4-3-11(19)7-12(14)20-16(22)8-26-18(24)10-2-5-15-13(6-10)21-17(23)9-27-15/h2-7H,8-9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 406.85 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7292145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).