3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid

C15H19N3O5S — CID 136995324

IUPAC3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C15H19N3O5S/c1-9(15(20)21)8-18(3)14(19)10(2)16-13-11-6-4-5-7-12(11)24(22,23)17-13/h4-7,9-10H,8H2,1-3H3,(H,16,17)(H,20,21)
InChIKeyHYOJMWBMBIUYOX-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.29
Rot. Bonds5

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

3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 136995324) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID136995324
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C15H19N3O5S/c1-9(15(20)21)8-18(3)14(19)10(2)16-13-11-6-4-5-7-12(11)24(22,23)17-13/h4-7,9-10H,8H2,1-3H3,(H,16,17)(H,20,21)
InChIKeyHYOJMWBMBIUYOX-UHFFFAOYSA-N
XLogP0.29
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.29
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

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 137163145
[(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
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide
CID 135857752
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
CID 135925710

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid (CID 136995324) is 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is HYOJMWBMBIUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-9(15(20)21)8-18(3)14(19)10(2)16-13-11-6-4-5-7-12(11)24(22,23)17-13/h4-7,9-10H,8H2,1-3H3,(H,16,17)(H,20,21).
What are the key properties of 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid?
3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 353.40 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 136995324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).