2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid

C11H17NO3S2 — CID 114491433

IUPAC2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCCC(O)(CC)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17NO3S2/c1-3-11(15,4-2)7-17-10-12-8(6-16-10)5-9(13)14/h6,15H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyLBCNKRFOOPDGCY-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.41
Rot. Bonds7

About 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 114491433) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID114491433
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCCC(O)(CC)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17NO3S2/c1-3-11(15,4-2)7-17-10-12-8(6-16-10)5-9(13)14/h6,15H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyLBCNKRFOOPDGCY-UHFFFAOYSA-N
XLogP2.41
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
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2-[2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60721401
2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395473
2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 66139510
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581
2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 103177430
2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 79240903
2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395772
2-[2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 82892448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 114491433) is 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid is CCC(O)(CC)CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LBCNKRFOOPDGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-3-11(15,4-2)7-17-10-12-8(6-16-10)5-9(13)14/h6,15H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 275.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 114491433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).