2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid

C15H19N3O5S — CID 136990438

IUPAC2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H19N3O5S/c1-9(2)18(8-13(19)20)15(21)10(3)16-14-11-6-4-5-7-12(11)24(22,23)17-14/h4-7,9-10H,8H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyLGZQZHNFYUFQCN-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.44
Rot. Bonds5

About 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid

2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid (PubChem CID 136990438) 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]propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid
PubChem CID136990438
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H19N3O5S/c1-9(2)18(8-13(19)20)15(21)10(3)16-14-11-6-4-5-7-12(11)24(22,23)17-14/h4-7,9-10H,8H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyLGZQZHNFYUFQCN-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid with MolForge

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Related Compounds

3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 136995324
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 136827026
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
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)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid (CID 136990438) is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is LGZQZHNFYUFQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-9(2)18(8-13(19)20)15(21)10(3)16-14-11-6-4-5-7-12(11)24(22,23)17-14/h4-7,9-10H,8H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid?
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 353.40 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 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]propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 136990438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).