2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid

C10H15NO2S2 — CID 105352899

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc(C)c(C)s1)C(=O)O
InChIInChI=1S/C10H15NO2S2/c1-4-8(10(12)13)14-5-9-11-6(2)7(3)15-9/h8H,4-5H2,1-3H3,(H,12,13)
InChIKeyFBYWMTDFPYYEQW-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.86
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid (PubChem CID 105352899) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
PubChem CID105352899
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc(C)c(C)s1)C(=O)O
InChIInChI=1S/C10H15NO2S2/c1-4-8(10(12)13)14-5-9-11-6(2)7(3)15-9/h8H,4-5H2,1-3H3,(H,12,13)
InChIKeyFBYWMTDFPYYEQW-UHFFFAOYSA-N
XLogP2.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
CID 105352893
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid
CID 105353409
1-(4,5-dimethyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103454583
1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
CID 65168475
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065703
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 105352992
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
CID 105352841
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772
2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
CID 102880302
4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid
CID 113298431
azane;2-ethyl-4,5-dimethyl-1,3-thiazole
CID 69061774

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid (CID 105352899) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid is CCC(SCc1nc(C)c(C)s1)C(=O)O.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is FBYWMTDFPYYEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-4-8(10(12)13)14-5-9-11-6(2)7(3)15-9/h8H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 245.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).