2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid

C13H13NO2S2 — CID 4264597

IUPAC2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid
SMILESCCSc1ccc(-c2csc(CC(=O)O)n2)cc1
InChIInChI=1S/C13H13NO2S2/c1-2-17-10-5-3-9(4-6-10)11-8-18-12(14-11)7-13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyIEKLHYVFBDSESA-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.55
Rot. Bonds5

About 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid

2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid (PubChem CID 4264597) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid
PubChem CID4264597
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid
SMILESCCSc1ccc(-c2csc(CC(=O)O)n2)cc1
InChIInChI=1S/C13H13NO2S2/c1-2-17-10-5-3-9(4-6-10)11-8-18-12(14-11)7-13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyIEKLHYVFBDSESA-UHFFFAOYSA-N
XLogP3.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]ethanol
CID 116867767
2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole
CID 116970338
2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4269847
4-(4-ethylsulfanylphenyl)-2-(methoxymethyl)-1,3-thiazole
CID 116969974
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 98022615
4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-amine
CID 3762953
2-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4566516
2-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]acetamide
CID 116970137
N,N-dimethyl-2-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]acetamide
CID 47302358
2-[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 79020489
ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
2-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 43120376

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid (CID 4264597) is 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid is CCSc1ccc(-c2csc(CC(=O)O)n2)cc1.
What is the InChIKey of 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid?
The InChIKey is IEKLHYVFBDSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-2-17-10-5-3-9(4-6-10)11-8-18-12(14-11)7-13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid?
2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid has a molecular weight of 279.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid is sourced from PubChem (CID 4264597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).