2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C12H15N3O3S — CID 66373777

IUPAC2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC#CC(C)(C)NC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H15N3O3S/c1-4-12(2,3)15-11(18)13-6-5-9-14-8(7-19-9)10(16)17/h1,7H,5-6H2,2-3H3,(H,16,17)(H2,13,15,18)
InChIKeyDAYMJEPSGXREIQ-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.09
Rot. Bonds5

About 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373777) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373777
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC#CC(C)(C)NC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H15N3O3S/c1-4-12(2,3)15-11(18)13-6-5-9-14-8(7-19-9)10(16)17/h1,7H,5-6H2,2-3H3,(H,16,17)(H2,13,15,18)
InChIKeyDAYMJEPSGXREIQ-UHFFFAOYSA-N
XLogP1.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 106294835
2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372628
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
2-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 63241165
2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 106330610
2-[2-[(2,2-dimethylcyclopropyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372807
2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114105269
2-[2-[(1-methylpyrazol-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374301
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373952

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373777) is 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is C#CC(C)(C)NC(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DAYMJEPSGXREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-4-12(2,3)15-11(18)13-6-5-9-14-8(7-19-9)10(16)17/h1,7H,5-6H2,2-3H3,(H,16,17)(H2,13,15,18).
What are the key properties of 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).