3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid

C25H27ClN2O4S — CID 21224865

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(CSc2ccc(C(C)C)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C25H27ClN2O4S/c1-4-5-23-27-20(13-33-18-8-6-16(7-9-18)15(2)3)24(25(29)30)28(23)12-17-10-21-22(11-19(17)26)32-14-31-21/h6-11,15H,4-5,12-14H2,1-3H3,(H,29,30)
InChIKeyYJHMYZGJVUOXCS-UHFFFAOYSA-N
MW487.02 g/mol
LogP6.38
Rot. Bonds9

About 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid

3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid (PubChem CID 21224865) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid
PubChem CID21224865
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(CSc2ccc(C(C)C)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C25H27ClN2O4S/c1-4-5-23-27-20(13-33-18-8-6-16(7-9-18)15(2)3)24(25(29)30)28(23)12-17-10-21-22(11-19(17)26)32-14-31-21/h6-11,15H,4-5,12-14H2,1-3H3,(H,29,30)
InChIKeyYJHMYZGJVUOXCS-UHFFFAOYSA-N
XLogP6.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid (CID 21224865) is 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid is CCCc1nc(CSc2ccc(C(C)C)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid?
The InChIKey is YJHMYZGJVUOXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-4-5-23-27-20(13-33-18-8-6-16(7-9-18)15(2)3)24(25(29)30)28(23)12-17-10-21-22(11-19(17)26)32-14-31-21/h6-11,15H,4-5,12-14H2,1-3H3,(H,29,30).
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid?
3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid has a molecular weight of 487.02 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 21224865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).