4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid

C11H11NO2S2 — CID 12834411

IUPAC4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSC2=NCCS2)cc1
InChIInChI=1S/C11H11NO2S2/c13-10(14)9-3-1-8(2-4-9)7-16-11-12-5-6-15-11/h1-4H,5-7H2,(H,13,14)
InChIKeyCAEXDADKJOFAJK-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.72
Rot. Bonds3

About 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid

4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 12834411) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID12834411
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSC2=NCCS2)cc1
InChIInChI=1S/C11H11NO2S2/c13-10(14)9-3-1-8(2-4-9)7-16-11-12-5-6-15-11/h1-4H,5-7H2,(H,13,14)
InChIKeyCAEXDADKJOFAJK-UHFFFAOYSA-N
XLogP2.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 1133694
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(2,6-dimethylphenyl)benzamide
CID 39368866
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-phenylethanone
CID 794515
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(ethylsulfanylmethyl)benzamide
CID 47299837
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoic acid
CID 70912750
[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 71801004
(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8763934
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(5-iodothiophen-2-yl)ethanone
CID 71110762
4-(2-oxopropylsulfanylmethyl)benzoic acid
CID 45293545
2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 21230694
4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 166422826

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid (CID 12834411) is 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSC2=NCCS2)cc1.
What is the InChIKey of 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is CAEXDADKJOFAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c13-10(14)9-3-1-8(2-4-9)7-16-11-12-5-6-15-11/h1-4H,5-7H2,(H,13,14).
What are the key properties of 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 253.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 12834411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).