methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

C25H21ClN2O5S — CID 46297805

IUPACmethyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)N(C)c1ccccc1
InChIInChI=1S/C25H21ClN2O5S/c1-27(19-11-7-4-8-12-19)22(29)16-28-24(25(30)33-2)23(17-9-5-3-6-10-17)20-15-18(26)13-14-21(20)34(28,31)32/h3-15H,16H2,1-2H3
InChIKeyGNKZZMSSYXHBOZ-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.94
Rot. Bonds5

About methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 46297805) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
PubChem CID46297805
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Namemethyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)N(C)c1ccccc1
InChIInChI=1S/C25H21ClN2O5S/c1-27(19-11-7-4-8-12-19)22(29)16-28-24(25(30)33-2)23(17-9-5-3-6-10-17)20-15-18(26)13-14-21(20)34(28,31)32/h3-15H,16H2,1-2H3
InChIKeyGNKZZMSSYXHBOZ-UHFFFAOYSA-N
XLogP3.94
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297819
methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297775
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297792
5-chloro-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
CID 18759934
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592417
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469
2-(3-chloroanilino)-N-methyl-N-phenylacetamide
CID 39373771
3-(2,4-dichloroanilino)-N-methyl-N-phenylpropanamide
CID 109034616
ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate
CID 11058568

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (CID 46297805) is methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)N(C)c1ccccc1.
What is the InChIKey of methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is GNKZZMSSYXHBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-27(19-11-7-4-8-12-19)22(29)16-28-24(25(30)33-2)23(17-9-5-3-6-10-17)20-15-18(26)13-14-21(20)34(28,31)32/h3-15H,16H2,1-2H3.
What are the key properties of methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 496.97 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 46297805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).