2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride

C19H23ClN4O3S — CID 137140966

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
SMILESCCNCc1cccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)c1.Cl
InChIInChI=1S/C19H22N4O3S.ClH/c1-3-20-12-14-7-6-8-15(11-14)22-19(24)13(2)21-18-16-9-4-5-10-17(16)27(25,26)23-18;/h4-11,13,20H,3,12H2,1-2H3,(H,21,23)(H,22,24);1H
InChIKeyOYEUSXNEGFXJBY-UHFFFAOYSA-N
MW422.94 g/mol
LogP2.28
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride (PubChem CID 137140966) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
PubChem CID137140966
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
SMILESCCNCc1cccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)c1.Cl
InChIInChI=1S/C19H22N4O3S.ClH/c1-3-20-12-14-7-6-8-15(11-14)22-19(24)13(2)21-18-16-9-4-5-10-17(16)27(25,26)23-18;/h4-11,13,20H,3,12H2,1-2H3,(H,21,23)(H,22,24);1H
InChIKeyOYEUSXNEGFXJBY-UHFFFAOYSA-N
XLogP2.28
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135749974
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-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
CID 135687356
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(3-propan-2-ylphenyl)pentanamide
CID 135857952
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135625193
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756856
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448
2-(dimethylamino)-N-[3-(ethylaminomethyl)phenyl]-3-methylbutanamide;dihydrochloride
CID 119438218
[2-(naphthalen-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135732254
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 135899707

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride (CID 137140966) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride is CCNCc1cccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)c1.Cl.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
The InChIKey is OYEUSXNEGFXJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S.ClH/c1-3-20-12-14-7-6-8-15(11-14)22-19(24)13(2)21-18-16-9-4-5-10-17(16)27(25,26)23-18;/h4-11,13,20H,3,12H2,1-2H3,(H,21,23)(H,22,24);1H.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride has a molecular weight of 422.94 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 137140966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).