2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid

C12H12N2O3S — CID 54926788

IUPAC2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid
SMILESN#CCSCC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H12N2O3S/c13-6-7-18-9-11(15)14(8-12(16)17)10-4-2-1-3-5-10/h1-5H,7-9H2,(H,16,17)
InChIKeyTZIPRCZUHQJSHS-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.36
Rot. Bonds6

About 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid

2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid (PubChem CID 54926788) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid
PubChem CID54926788
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid
SMILESN#CCSCC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H12N2O3S/c13-6-7-18-9-11(15)14(8-12(16)17)10-4-2-1-3-5-10/h1-5H,7-9H2,(H,16,17)
InChIKeyTZIPRCZUHQJSHS-UHFFFAOYSA-N
XLogP1.36
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 29432216
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
CID 60919980
2-[N-(3,3,3-trifluoropropanoyl)anilino]acetic acid
CID 54926550
2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid
CID 135165298
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 2361833
2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid
CID 79287144
N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
CID 112777798
2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid
CID 60830479
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
N-(2-bromo-4-pyridinyl)-2-(cyanomethylsulfanyl)-N-(2-pyridin-2-ylethyl)acetamide
CID 167986738

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid (CID 54926788) is 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid is N#CCSCC(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid?
The InChIKey is TZIPRCZUHQJSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-6-7-18-9-11(15)14(8-12(16)17)10-4-2-1-3-5-10/h1-5H,7-9H2,(H,16,17).
What are the key properties of 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid?
2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid has a molecular weight of 264.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid is sourced from PubChem (CID 54926788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).