2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid

C10H12N2O2S — CID 131098912

IUPAC2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESC#CC(Nc1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C10H12N2O2S/c1-4-7(6(2)3)11-10-12-8(5-15-10)9(13)14/h1,5-7H,2-3H3,(H,11,12)(H,13,14)
InChIKeyZEJLHIHIMFOYPJ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.91
Rot. Bonds4

About 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid

2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 131098912) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID131098912
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESC#CC(Nc1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C10H12N2O2S/c1-4-7(6(2)3)11-10-12-8(5-15-10)9(13)14/h1,5-7H,2-3H3,(H,11,12)(H,13,14)
InChIKeyZEJLHIHIMFOYPJ-UHFFFAOYSA-N
XLogP1.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.91
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

2-(3-hydroxybutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 86670251
2-(but-3-yn-2-ylamino)-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 88705798
2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 84761744
2-(4-methylpent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
CID 130481552
2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568415
2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
2-(1-thiophen-2-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 80568782
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247
2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
CID 79399326
2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568567
2-(hydroxycarbamoylamino)-1,3-thiazole-4-carboxylic acid
CID 175331559
2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554480

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid (CID 131098912) is 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid is C#CC(Nc1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZEJLHIHIMFOYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-4-7(6(2)3)11-10-12-8(5-15-10)9(13)14/h1,5-7H,2-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid?
2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 131098912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).