2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid

C8H6N2O3S — CID 170472783

IUPAC2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)CC#Cc1nc(C(=O)O)cs1
InChIInChI=1S/C8H6N2O3S/c9-6(11)2-1-3-7-10-5(4-14-7)8(12)13/h4H,2H2,(H2,9,11)(H,12,13)
InChIKeyREKWYAYGYLZDSN-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.07
Rot. Bonds2

About 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid

2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 170472783) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid
PubChem CID170472783
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)CC#Cc1nc(C(=O)O)cs1
InChIInChI=1S/C8H6N2O3S/c9-6(11)2-1-3-7-10-5(4-14-7)8(12)13/h4H,2H2,(H2,9,11)(H,12,13)
InChIKeyREKWYAYGYLZDSN-UHFFFAOYSA-N
XLogP0.07
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid (CID 170472783) is 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid is NC(=O)CC#Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is REKWYAYGYLZDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c9-6(11)2-1-3-7-10-5(4-14-7)8(12)13/h4H,2H2,(H2,9,11)(H,12,13).
What are the key properties of 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid?
2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 210.21 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-oxobut-1-ynyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170472783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).