2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid

C8H7N3O3S — CID 86062633

IUPAC2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESN#CCC(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C8H7N3O3S/c9-2-1-6(12)11-8-10-5(4-15-8)3-7(13)14/h4H,1,3H2,(H,13,14)(H,10,11,12)
InChIKeyUJSGVINTBZPCST-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.62
Rot. Bonds4

About 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 86062633) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID86062633
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Name2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESN#CCC(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C8H7N3O3S/c9-2-1-6(12)11-8-10-5(4-15-8)3-7(13)14/h4H,1,3H2,(H,13,14)(H,10,11,12)
InChIKeyUJSGVINTBZPCST-UHFFFAOYSA-N
XLogP0.62
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16785815
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CID 11286886
2-[2-[[2-(2-methoxyethoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
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2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 43089417
2-[2-(thiadiazole-4-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 62032288
2-[2-[(2-pyridin-3-ylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62688977
2-[2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 60708471
2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 115909600
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170606
2-[2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10638013

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 86062633) is 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid is N#CCC(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is UJSGVINTBZPCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c9-2-1-6(12)11-8-10-5(4-15-8)3-7(13)14/h4H,1,3H2,(H,13,14)(H,10,11,12).
What are the key properties of 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 225.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 86062633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).