2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid

C9H9N3O3S — CID 79274575

IUPAC2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1nccs1
InChIInChI=1S/C9H9N3O3S/c1-2-4-12(6-7(13)14)9(15)11-8-10-3-5-16-8/h1,3,5H,4,6H2,(H,13,14)(H,10,11,15)
InChIKeyGCEXFKPVWYJOQR-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.69
Rot. Bonds4

About 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid

2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid (PubChem CID 79274575) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid
PubChem CID79274575
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1nccs1
InChIInChI=1S/C9H9N3O3S/c1-2-4-12(6-7(13)14)9(15)11-8-10-3-5-16-8/h1,3,5H,4,6H2,(H,13,14)(H,10,11,15)
InChIKeyGCEXFKPVWYJOQR-UHFFFAOYSA-N
XLogP0.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-thiazol-2-yl)prop-2-ynamide
CID 45121776
2-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-propylamino]acetic acid
CID 61008690
2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid
CID 79270434
2-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756
2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
CID 107642217
2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 79282955
1-ethyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 115603490
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79275282
2-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258533
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 107792081
2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid
CID 79274604

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid (CID 79274575) is 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1nccs1.
What is the InChIKey of 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid?
The InChIKey is GCEXFKPVWYJOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-2-4-12(6-7(13)14)9(15)11-8-10-3-5-16-8/h1,3,5H,4,6H2,(H,13,14)(H,10,11,15).
What are the key properties of 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid?
2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid has a molecular weight of 239.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 79274575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).