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

C13H13NO2S2 — CID 98022615

IUPAC2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCSc1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C13H13NO2S2/c1-2-17-11-5-3-9(4-6-11)13-14-10(8-18-13)7-12(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyWDPBVMJBACCBJW-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.55
Rot. Bonds5

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

2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 98022615) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID98022615
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCSc1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C13H13NO2S2/c1-2-17-11-5-3-9(4-6-11)13-14-10(8-18-13)7-12(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyWDPBVMJBACCBJW-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

methyl 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 106847709
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 106849859
2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4264597
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 43658690
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926
ethyl 2-[2-(4-methylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573514
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]hydrazine
CID 116892116
2-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 82810054

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid (CID 98022615) is 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid is CCSc1ccc(-c2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WDPBVMJBACCBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-2-17-11-5-3-9(4-6-11)13-14-10(8-18-13)7-12(15)16/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-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-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 98022615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).