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

C12H10FNO2S2 — CID 80557010

IUPAC3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCCc1csc(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H10FNO2S2/c1-2-8-6-17-12(14-8)18-10-5-7(11(15)16)3-4-9(10)13/h3-6H,2H2,1H3,(H,15,16)
InChIKeyCGEBOYVZCLWTDE-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.69
Rot. Bonds4

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

3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid (PubChem CID 80557010) has the molecular formula C12H10FNO2S2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid
PubChem CID80557010
Molecular FormulaC12H10FNO2S2
Molecular Weight283.35 g/mol
Exact Mass283.01
IUPAC Name3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCCc1csc(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H10FNO2S2/c1-2-8-6-17-12(14-8)18-10-5-7(11(15)16)3-4-9(10)13/h3-6H,2H2,1H3,(H,15,16)
InChIKeyCGEBOYVZCLWTDE-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80548999
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid
CID 80557067
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
4-[(4-ethyl-1,3-thiazol-2-yl)oxy]-3-methylbenzoic acid
CID 107672862
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227
4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
CID 80557178
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
CID 80557126

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid (CID 80557010) is 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid is CCc1csc(Sc2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid?
The InChIKey is CGEBOYVZCLWTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S2/c1-2-8-6-17-12(14-8)18-10-5-7(11(15)16)3-4-9(10)13/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid?
3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80557010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).