methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate

C17H14N2O4S — CID 139193090

IUPACmethyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
SMILESCOC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14N2O4S/c1-23-16(20)17(13-10-18-14-8-4-2-6-11(13)14)12-7-3-5-9-15(12)24(21,22)19-17/h2-10,18-19H,1H3/t17-/m1/s1
InChIKeyFTNJMFXIGGVFKO-QGZVFWFLSA-N
MW342.38 g/mol
LogP1.88
Rot. Bonds2

About methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate

methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate (PubChem CID 139193090) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
PubChem CID139193090
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namemethyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
SMILESCOC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14N2O4S/c1-23-16(20)17(13-10-18-14-8-4-2-6-11(13)14)12-7-3-5-9-15(12)24(21,22)19-17/h2-10,18-19H,1H3/t17-/m1/s1
InChIKeyFTNJMFXIGGVFKO-QGZVFWFLSA-N
XLogP1.88
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-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

dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)
CID 139193089
methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 139093182
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl acetate;3-methyl-1H-indole
CID 90804638
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate
CID 57241004
1-(1H-indol-3-yl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 113209078
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
[3-(1H-indol-3-yl)indol-3-yl] acetate
CID 175126456
dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate
CID 102268949
methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224
(3R)-3-hydroxy-3-(1H-indol-3-yl)-5-methoxy-1H-indol-2-one
CID 92733868

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate?
The IUPAC name of methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate (CID 139193090) is methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate?
The canonical SMILES for methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate is COC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21.
What is the InChIKey of methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate?
The InChIKey is FTNJMFXIGGVFKO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-23-16(20)17(13-10-18-14-8-4-2-6-11(13)14)12-7-3-5-9-15(12)24(21,22)19-17/h2-10,18-19H,1H3/t17-/m1/s1.
What are the key properties of methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate?
methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 139193090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).