2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid

C14H17N3O5S — CID 136966144

IUPAC2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
SMILESCC(NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C14H17N3O5S/c1-9(14(19)20)16-12(18)7-4-8-15-13-10-5-2-3-6-11(10)23(21,22)17-13/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyPCDDNKIUEMDXRI-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.09
Rot. Bonds6

About 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid

2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid (PubChem CID 136966144) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
PubChem CID136966144
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
SMILESCC(NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C14H17N3O5S/c1-9(14(19)20)16-12(18)7-4-8-15-13-10-5-2-3-6-11(10)23(21,22)17-13/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyPCDDNKIUEMDXRI-UHFFFAOYSA-N
XLogP0.09
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122504
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135883723
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122528
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 136718557
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid?
The IUPAC name of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid (CID 136966144) is 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid is CC(NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid?
The InChIKey is PCDDNKIUEMDXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-9(14(19)20)16-12(18)7-4-8-15-13-10-5-2-3-6-11(10)23(21,22)17-13/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid?
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid has a molecular weight of 339.37 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid is sourced from PubChem (CID 136966144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).