2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid

C19H19ClN2O4S — CID 174466822

IUPAC2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid
SMILESCCc1nc2cc(CS(=O)O)c(Cl)cc2n1-c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-3-18-21-16-8-13(10-27(25)26)15(20)9-17(16)22(18)14-6-4-12(5-7-14)11(2)19(23)24/h4-9,11H,3,10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGOLYDJMQXPKQCG-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.15
Rot. Bonds6

About 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid

2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid (PubChem CID 174466822) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid
PubChem CID174466822
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid
SMILESCCc1nc2cc(CS(=O)O)c(Cl)cc2n1-c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-3-18-21-16-8-13(10-27(25)26)15(20)9-17(16)22(18)14-6-4-12(5-7-14)11(2)19(23)24/h4-9,11H,3,10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGOLYDJMQXPKQCG-UHFFFAOYSA-N
XLogP4.15
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid (CID 174466822) is 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid is CCc1nc2cc(CS(=O)O)c(Cl)cc2n1-c1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid?
The InChIKey is GOLYDJMQXPKQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-3-18-21-16-8-13(10-27(25)26)15(20)9-17(16)22(18)14-6-4-12(5-7-14)11(2)19(23)24/h4-9,11H,3,10H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid?
2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid has a molecular weight of 406.89 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-2-ethyl-5-(sulfinomethyl)benzimidazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 174466822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).