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

C21H25ClN2O6S — CID 139821265

IUPAC5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid
SMILESCCCCC(Sc1nc(CCC)n(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O)C(=O)O
InChIInChI=1S/C21H25ClN2O6S/c1-3-5-7-16(20(25)26)31-19-18(21(27)28)24(17(23-19)6-4-2)10-12-8-14-15(9-13(12)22)30-11-29-14/h8-9,16H,3-7,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyFUEQOZFWTBSURQ-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.70
Rot. Bonds11

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

5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid (PubChem CID 139821265) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid
PubChem CID139821265
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid
SMILESCCCCC(Sc1nc(CCC)n(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O)C(=O)O
InChIInChI=1S/C21H25ClN2O6S/c1-3-5-7-16(20(25)26)31-19-18(21(27)28)24(17(23-19)6-4-2)10-12-8-14-15(9-13(12)22)30-11-29-14/h8-9,16H,3-7,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyFUEQOZFWTBSURQ-UHFFFAOYSA-N
XLogP4.70
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid?
The IUPAC name of 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid (CID 139821265) is 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid?
The canonical SMILES for 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid is CCCCC(Sc1nc(CCC)n(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O)C(=O)O.
What is the InChIKey of 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid?
The InChIKey is FUEQOZFWTBSURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-3-5-7-16(20(25)26)31-19-18(21(27)28)24(17(23-19)6-4-2)10-12-8-14-15(9-13(12)22)30-11-29-14/h8-9,16H,3-7,10-11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid?
5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid has a molecular weight of 468.96 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxypentylsulfanyl)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 139821265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).