(2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one

C20H21N3O3S — CID 135665167

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H21N3O3S/c1-13(2)18(20(24)23-12-11-14-7-3-5-9-16(14)23)21-19-15-8-4-6-10-17(15)27(25,26)22-19/h3-10,13,18H,11-12H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyNDWOOAVMBGNDTB-SFHVURJKSA-N
MW383.47 g/mol
LogP2.34
Rot. Bonds3

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one (PubChem CID 135665167) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one
PubChem CID135665167
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H21N3O3S/c1-13(2)18(20(24)23-12-11-14-7-3-5-9-16(14)23)21-19-15-8-4-6-10-17(15)27(25,26)22-19/h3-10,13,18H,11-12H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyNDWOOAVMBGNDTB-SFHVURJKSA-N
XLogP2.34
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one 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

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135598025
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135550377
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 135901543
(2-amino-2-oxoethyl) (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135597948
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-morpholin-4-ylpentan-1-one
CID 135562828
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide
CID 135857752
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 135562844
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one
CID 155959430

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one (CID 135665167) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one is CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc21.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one?
The InChIKey is NDWOOAVMBGNDTB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13(2)18(20(24)23-12-11-14-7-3-5-9-16(14)23)21-19-15-8-4-6-10-17(15)27(25,26)22-19/h3-10,13,18H,11-12H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one has a molecular weight of 383.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one is sourced from PubChem (CID 135665167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).