(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C19H19N3O3S — CID 135659947

IUPAC(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H19N3O3S/c1-12(19(23)21-15-10-9-13-5-4-6-14(13)11-15)20-18-16-7-2-3-8-17(16)26(24,25)22-18/h2-3,7-12H,4-6H2,1H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyMBNLABVPFDRKIA-LBPRGKRZSA-N
MW369.45 g/mol
LogP2.24
Rot. Bonds3

About (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135659947) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135659947
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H19N3O3S/c1-12(19(23)21-15-10-9-13-5-4-6-14(13)11-15)20-18-16-7-2-3-8-17(16)26(24,25)22-18/h2-3,7-12H,4-6H2,1H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyMBNLABVPFDRKIA-LBPRGKRZSA-N
XLogP2.24
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide 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

N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135767246
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135625193
(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135799423
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 135814070
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 135686693
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 135706158
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060
[2-(naphthalen-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135732254

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135659947) is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is MBNLABVPFDRKIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(19(23)21-15-10-9-13-5-4-6-14(13)11-15)20-18-16-7-2-3-8-17(16)26(24,25)22-18/h2-3,7-12H,4-6H2,1H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 369.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135659947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).