2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H18N2O3S2 — CID 55248025

IUPAC2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCSCC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H18N2O3S2/c1-3-4-5-18-7-9(15)13-6-10-14-8(2)11(19-10)12(16)17/h3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyXIPGVGRTCXLINR-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.30
Rot. Bonds8

About 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 55248025) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID55248025
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCSCC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H18N2O3S2/c1-3-4-5-18-7-9(15)13-6-10-14-8(2)11(19-10)12(16)17/h3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyXIPGVGRTCXLINR-UHFFFAOYSA-N
XLogP2.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.30
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-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427
4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629831
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64677668
2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248602
4-methyl-2-[[(2-pyrazol-1-ylacetyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629001
2-[(butylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55249373
4-methyl-2-[[[methyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628327
2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81079720
4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63833751
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 55248025) is 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCSCC(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XIPGVGRTCXLINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-3-4-5-18-7-9(15)13-6-10-14-8(2)11(19-10)12(16)17/h3-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 302.42 g/mol, XLogP of 2.30, 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]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 55248025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).