2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid

C16H12Cl2N2O2S — CID 3509998

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(Cl)ccc1Cl)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H12Cl2N2O2S/c17-10-5-6-11(18)9(7-10)8-14(15(21)22)23-16-19-12-3-1-2-4-13(12)20-16/h1-7,14H,8H2,(H,19,20)(H,21,22)
InChIKeyYXJXXETUUCRPFP-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.66
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid

2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid (PubChem CID 3509998) has the molecular formula C16H12Cl2N2O2S and a molecular weight of 367.26 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid
PubChem CID3509998
Molecular FormulaC16H12Cl2N2O2S
Molecular Weight367.26 g/mol
Exact Mass366.00
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(Cl)ccc1Cl)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C16H12Cl2N2O2S/c17-10-5-6-11(18)9(7-10)8-14(15(21)22)23-16-19-12-3-1-2-4-13(12)20-16/h1-7,14H,8H2,(H,19,20)(H,21,22)
InChIKeyYXJXXETUUCRPFP-UHFFFAOYSA-N
XLogP4.66
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid (CID 3509998) is 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid is O=C(O)C(Cc1cc(Cl)ccc1Cl)Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid?
The InChIKey is YXJXXETUUCRPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2S/c17-10-5-6-11(18)9(7-10)8-14(15(21)22)23-16-19-12-3-1-2-4-13(12)20-16/h1-7,14H,8H2,(H,19,20)(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid?
2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid has a molecular weight of 367.26 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-3-(2,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 3509998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).