2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C11H16N2O3S2 — CID 66381427

IUPAC2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCSCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H16N2O3S2/c1-2-3-4-17-7-9(14)12-5-10-13-8(6-18-10)11(15)16/h6H,2-5,7H2,1H3,(H,12,14)(H,15,16)
InChIKeyDEEULSHOXTUPHN-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.99
Rot. Bonds8

About 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381427) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381427
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCSCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H16N2O3S2/c1-2-3-4-17-7-9(14)12-5-10-13-8(6-18-10)11(15)16/h6H,2-5,7H2,1H3,(H,12,14)(H,15,16)
InChIKeyDEEULSHOXTUPHN-UHFFFAOYSA-N
XLogP1.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248025
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245230
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[[(4-butylcyclohexanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244970

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66381427) is 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CCCCSCC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DEEULSHOXTUPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-2-3-4-17-7-9(14)12-5-10-13-8(6-18-10)11(15)16/h6H,2-5,7H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).