4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride

C16H15ClN2O3S — CID 67833795

IUPAC4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(SC(Cn2ccnc2)c2ccco2)cc1
InChIInChI=1S/C16H14N2O3S.ClH/c19-16(20)12-3-5-13(6-4-12)22-15(14-2-1-9-21-14)10-18-8-7-17-11-18;/h1-9,11,15H,10H2,(H,19,20);1H
InChIKeyKANMUKREUIGRNP-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.13
Rot. Bonds6

About 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride

4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride (PubChem CID 67833795) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride
PubChem CID67833795
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(SC(Cn2ccnc2)c2ccco2)cc1
InChIInChI=1S/C16H14N2O3S.ClH/c19-16(20)12-3-5-13(6-4-12)22-15(14-2-1-9-21-14)10-18-8-7-17-11-18;/h1-9,11,15H,10H2,(H,19,20);1H
InChIKeyKANMUKREUIGRNP-UHFFFAOYSA-N
XLogP4.13
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride
CID 67833864
sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride
CID 173353595
4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 62230868
1-[2-(4-chlorophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]ethyl]imidazole
CID 21402206
benzoic acid;1-propylimidazole
CID 173073057
3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 4077181
1-(furan-2-yl)-2-(2-imidazol-1-ylethylamino)ethanol
CID 61462995
1-[2,2-bis[(4-methylphenyl)sulfanyl]ethyl]imidazole
CID 13320315
1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-imidazol-1-ylethyl)urea
CID 95151616
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-imidazol-1-ylpropyl)urea
CID 94017524
3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
CID 35140762

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride?
The IUPAC name of 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride (CID 67833795) is 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride?
The canonical SMILES for 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride is Cl.O=C(O)c1ccc(SC(Cn2ccnc2)c2ccco2)cc1.
What is the InChIKey of 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride?
The InChIKey is KANMUKREUIGRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S.ClH/c19-16(20)12-3-5-13(6-4-12)22-15(14-2-1-9-21-14)10-18-8-7-17-11-18;/h1-9,11,15H,10H2,(H,19,20);1H.
What are the key properties of 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride?
4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride has a molecular weight of 350.83 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride is sourced from PubChem (CID 67833795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).