2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C11H13N3O3S — CID 114418644

IUPAC2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESC#CC(C)NC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H13N3O3S/c1-4-6(2)13-11(17)12-5-8-14-7(3)9(18-8)10(15)16/h1,6H,5H2,2-3H3,(H,15,16)(H2,12,13,17)
InChIKeyYDVIAIXLUYUWRR-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.97
Rot. Bonds4

About 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114418644) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID114418644
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESC#CC(C)NC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H13N3O3S/c1-4-6(2)13-11(17)12-5-8-14-7(3)9(18-8)10(15)16/h1,6H,5H2,2-3H3,(H,15,16)(H2,12,13,17)
InChIKeyYDVIAIXLUYUWRR-UHFFFAOYSA-N
XLogP0.97
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.97
H-Bond Donors ≤ 53
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-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 114418644) is 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is C#CC(C)NC(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YDVIAIXLUYUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-4-6(2)13-11(17)12-5-8-14-7(3)9(18-8)10(15)16/h1,6H,5H2,2-3H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114418644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).