(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide

C19H21N3O3S — CID 135722980

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
SMILESCCCc1ccc(NC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-6-14-9-11-15(12-10-14)21-19(23)13(2)20-18-16-7-4-5-8-17(16)26(24,25)22-18/h4-5,7-13H,3,6H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyNYWUEWOBRJERPV-ZDUSSCGKSA-N
MW371.46 g/mol
LogP2.70
Rot. Bonds5

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide (PubChem CID 135722980) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
PubChem CID135722980
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
SMILESCCCc1ccc(NC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H21N3O3S/c1-3-6-14-9-11-15(12-10-14)21-19(23)13(2)20-18-16-7-4-5-8-17(16)26(24,25)22-18/h4-5,7-13H,3,6H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyNYWUEWOBRJERPV-ZDUSSCGKSA-N
XLogP2.70
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135625193
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135659947
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
CID 136933026
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
[2-(4-butylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135828264
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 135899707
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135749974
[4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135894794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide (CID 135722980) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide is CCCc1ccc(NC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide?
The InChIKey is NYWUEWOBRJERPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-6-14-9-11-15(12-10-14)21-19(23)13(2)20-18-16-7-4-5-8-17(16)26(24,25)22-18/h4-5,7-13H,3,6H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide has a molecular weight of 371.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide is sourced from PubChem (CID 135722980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).