1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid

C16H19N3O5S — CID 136948098

IUPAC1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C16H19N3O5S/c1-10(15(20)19-9-5-4-7-12(19)16(21)22)17-14-11-6-2-3-8-13(11)25(23,24)18-14/h2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,17,18)(H,21,22)
InChIKeyPPVQMHCKVGYAAS-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.58
Rot. Bonds3

About 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid

1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid (PubChem CID 136948098) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid
PubChem CID136948098
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C16H19N3O5S/c1-10(15(20)19-9-5-4-7-12(19)16(21)22)17-14-11-6-2-3-8-13(11)25(23,24)18-14/h2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,17,18)(H,21,22)
InChIKeyPPVQMHCKVGYAAS-UHFFFAOYSA-N
XLogP0.58
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.58
H-Bond Donors ≤ 52
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]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 135915893
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
CID 137052376
(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 135957909
3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135665527
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 135899707
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135680039
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
CID 137098157
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide
CID 136933022
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid (CID 136948098) is 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid?
The InChIKey is PPVQMHCKVGYAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-10(15(20)19-9-5-4-7-12(19)16(21)22)17-14-11-6-2-3-8-13(11)25(23,24)18-14/h2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid?
1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 136948098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).