3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid

C20H21ClN2O2S — CID 18467644

IUPAC3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1Cc1ccc(SC(C)(C)C)cc1Cl
InChIInChI=1S/C20H21ClN2O2S/c1-12-22-17-8-6-13(19(24)25)9-18(17)23(12)11-14-5-7-15(10-16(14)21)26-20(2,3)4/h5-10H,11H2,1-4H3,(H,24,25)
InChIKeyAQCANJLHUOEWCL-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.64
Rot. Bonds4

About 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid

3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 18467644) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID18467644
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1Cc1ccc(SC(C)(C)C)cc1Cl
InChIInChI=1S/C20H21ClN2O2S/c1-12-22-17-8-6-13(19(24)25)9-18(17)23(12)11-14-5-7-15(10-16(14)21)26-20(2,3)4/h5-10H,11H2,1-4H3,(H,24,25)
InChIKeyAQCANJLHUOEWCL-UHFFFAOYSA-N
XLogP5.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid (CID 18467644) is 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1Cc1ccc(SC(C)(C)C)cc1Cl.
What is the InChIKey of 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is AQCANJLHUOEWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-12-22-17-8-6-13(19(24)25)9-18(17)23(12)11-14-5-7-15(10-16(14)21)26-20(2,3)4/h5-10H,11H2,1-4H3,(H,24,25).
What are the key properties of 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 388.92 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 18467644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).