2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid

C15H19N3O5S — CID 136949455

IUPAC2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C15H19N3O5S/c1-9(2)7-11(15(20)21)17-13(19)8-16-14-10-5-3-4-6-12(10)24(22,23)18-14/h3-6,9,11H,7-8H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyGYTKVNNPEUXAKE-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.34
Rot. Bonds6

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

2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 136949455) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID136949455
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C15H19N3O5S/c1-9(2)7-11(15(20)21)17-13(19)8-16-14-10-5-3-4-6-12(10)24(22,23)18-14/h3-6,9,11H,7-8H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyGYTKVNNPEUXAKE-UHFFFAOYSA-N
XLogP0.34
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.34
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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 135953904
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
CID 135912779
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 135912778
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 135995517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid (CID 136949455) is 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is GYTKVNNPEUXAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-9(2)7-11(15(20)21)17-13(19)8-16-14-10-5-3-4-6-12(10)24(22,23)18-14/h3-6,9,11H,7-8H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 353.40 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 136949455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).