3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide

C17H25N4O3S+ — CID 135584831

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide
SMILESCC[NH+]1CCC[C@H]1CNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-2-21-11-5-6-13(21)12-19-16(22)9-10-18-17-14-7-3-4-8-15(14)25(23,24)20-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,20)(H,19,22)/p+1/t13-/m0/s1
InChIKeyOQZQJTAQJBFPNI-ZDUSSCGKSA-O
MW365.48 g/mol
LogP-0.70
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide (PubChem CID 135584831) has the molecular formula C17H25N4O3S+ and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide
PubChem CID135584831
Molecular FormulaC17H25N4O3S+
Molecular Weight365.48 g/mol
Exact Mass365.16
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide
SMILESCC[NH+]1CCC[C@H]1CNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-2-21-11-5-6-13(21)12-19-16(22)9-10-18-17-14-7-3-4-8-15(14)25(23,24)20-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,20)(H,19,22)/p+1/t13-/m0/s1
InChIKeyOQZQJTAQJBFPNI-ZDUSSCGKSA-O
XLogP-0.70
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 135795973
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135995514
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylbutyl)propanamide
CID 137266025
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(piperidin-3-ylmethyl)hexanamide
CID 137107082
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 135939913

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide (CID 135584831) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide is CC[NH+]1CCC[C@H]1CNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide?
The InChIKey is OQZQJTAQJBFPNI-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H24N4O3S/c1-2-21-11-5-6-13(21)12-19-16(22)9-10-18-17-14-7-3-4-8-15(14)25(23,24)20-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,20)(H,19,22)/p+1/t13-/m0/s1.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide has a molecular weight of 365.48 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide is sourced from PubChem (CID 135584831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).