2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid

C10H10N2O3S — CID 79274604

IUPAC2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1scnc1C
InChIInChI=1S/C10H10N2O3S/c1-3-4-12(5-8(13)14)10(15)9-7(2)11-6-16-9/h1,6H,4-5H2,2H3,(H,13,14)
InChIKeySWROKDUVYSAEOM-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.61
Rot. Bonds4

About 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid

2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79274604) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79274604
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1scnc1C
InChIInChI=1S/C10H10N2O3S/c1-3-4-12(5-8(13)14)10(15)9-7(2)11-6-16-9/h1,6H,4-5H2,2H3,(H,13,14)
InChIKeySWROKDUVYSAEOM-UHFFFAOYSA-N
XLogP0.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-1,3-thiazole-5-carbonyl)-propylamino]acetic acid
CID 61011678
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79275282
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
2-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)acetic acid
CID 60831444
N-(cyanomethyl)-4-methyl-N-propyl-1,3-thiazole-5-carboxamide
CID 61381686
1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one
CID 105108266
2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid
CID 79277668
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[prop-2-ynyl(1,2,5-thiadiazole-3-carbonyl)amino]acetic acid
CID 79274237
2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 79282955
2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79282923
N-benzyl-N-(2-chloroethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 63390843

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid (CID 79274604) is 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1scnc1C.
What is the InChIKey of 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is SWROKDUVYSAEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-3-4-12(5-8(13)14)10(15)9-7(2)11-6-16-9/h1,6H,4-5H2,2H3,(H,13,14).
What are the key properties of 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 238.27 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).