4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride

C20H21ClN2O4S — CID 67833864

IUPAC4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride
SMILESCOc1ccc(C(Cn2ccnc2)Sc2ccc(C(=O)O)cc2)c(OC)c1.Cl
InChIInChI=1S/C20H20N2O4S.ClH/c1-25-15-5-8-17(18(11-15)26-2)19(12-22-10-9-21-13-22)27-16-6-3-14(4-7-16)20(23)24;/h3-11,13,19H,12H2,1-2H3,(H,23,24);1H
InChIKeyYQFNTAYMXLQJRD-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.55
Rot. Bonds8

About 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride

4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride (PubChem CID 67833864) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride
PubChem CID67833864
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride
SMILESCOc1ccc(C(Cn2ccnc2)Sc2ccc(C(=O)O)cc2)c(OC)c1.Cl
InChIInChI=1S/C20H20N2O4S.ClH/c1-25-15-5-8-17(18(11-15)26-2)19(12-22-10-9-21-13-22)27-16-6-3-14(4-7-16)20(23)24;/h3-11,13,19H,12H2,1-2H3,(H,23,24);1H
InChIKeyYQFNTAYMXLQJRD-UHFFFAOYSA-N
XLogP4.55
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(furan-2-yl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride
CID 67833795
2-(2,4-dimethoxyphenyl)-2-imidazol-1-ylacetic acid
CID 70309960
4-(2,4-dimethoxyphenyl)-4-hydroxy-N-(3-imidazol-1-ylpropyl)butanamide
CID 84556329
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 62230868
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94867540
1-[2-(3-imidazol-1-ylpropoxy)-4-methoxyphenyl]ethanol
CID 82001092
(1-imidazol-1-yl-3-phenoxypropan-2-yl) N-(2,4-dimethoxyphenyl)carbamate
CID 164609534
sodium;4-[4-(4-chlorophenyl)-1-imidazol-1-ylbutan-2-yl]sulfanylbenzoic acid;hydride
CID 173353595
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
1-[2-(3-imidazol-1-ylpropoxy)-4-methoxyphenyl]ethanone
CID 82001062
4-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051210

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride?
The IUPAC name of 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride (CID 67833864) is 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride?
The canonical SMILES for 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride is COc1ccc(C(Cn2ccnc2)Sc2ccc(C(=O)O)cc2)c(OC)c1.Cl.
What is the InChIKey of 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride?
The InChIKey is YQFNTAYMXLQJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S.ClH/c1-25-15-5-8-17(18(11-15)26-2)19(12-22-10-9-21-13-22)27-16-6-3-14(4-7-16)20(23)24;/h3-11,13,19H,12H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride?
4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dimethoxyphenyl)-2-imidazol-1-ylethyl]sulfanylbenzoic acid;hydrochloride is sourced from PubChem (CID 67833864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).