4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid

C11H18N2O2S2 — CID 103268696

IUPAC4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCSCCC(C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C11H18N2O2S2/c1-3-16-5-4-8(2)12-6-9-7-17-10(13-9)11(14)15/h7-8,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyGTFLUYHHVSOVNP-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.46
Rot. Bonds8

About 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103268696) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103268696
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCSCCC(C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C11H18N2O2S2/c1-3-16-5-4-8(2)12-6-9-7-17-10(13-9)11(14)15/h7-8,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyGTFLUYHHVSOVNP-UHFFFAOYSA-N
XLogP2.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.46
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-(Methoxymethyl)-1,3-thiazol-4-yl]methyl-propan-2-ylamino]acetamide
CID 75423120
2-{[(2-Methyl-1,3-thiazol-4-yl)methyl]amino}propanoic acid dihydrochloride
CID 137701638
2-Methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 65264056
N~2~-cyclopropyl-N~1~-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)glycinamide
CID 77085318
methyl (2R)-2-(1,3-thiazol-4-ylmethylamino)propanoate
CID 93839258
4-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55010675
4-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55010774
4-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55010870
4-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55010920
4-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 60892155
4-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 65537653
2-[(2-Ethyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258030

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103268696) is 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is CCSCCC(C)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is GTFLUYHHVSOVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-3-16-5-4-8(2)12-6-9-7-17-10(13-9)11(14)15/h7-8,12H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 274.41 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103268696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).