3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid

C12H19NO2S2 — CID 64914510

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C12H19NO2S2/c1-8(10(14)15)5-16-6-9-7-17-11(13-9)12(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyJNTIPSLNPQYDSA-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.39
Rot. Bonds5

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 64914510) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID64914510
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C12H19NO2S2/c1-8(10(14)15)5-16-6-9-7-17-11(13-9)12(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyJNTIPSLNPQYDSA-UHFFFAOYSA-N
XLogP3.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 105352992
4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140151
(2R)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-4-methylpentanoic acid
CID 120511468
2,5-bis[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 55665665
3-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122066295
2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 119224216
2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 64915906
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]acetic acid
CID 60839641
2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 62311878
2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 47177901
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 61229647
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639877

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid (CID 64914510) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1csc(C(C)(C)C)n1)C(=O)O.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is JNTIPSLNPQYDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-8(10(14)15)5-16-6-9-7-17-11(13-9)12(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 273.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64914510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).