2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid

C15H12N2O2S — CID 71169811

IUPAC2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C15H12N2O2S/c18-14(19)9-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)16-15(17)20/h1-8H,9H2,(H,16,20)(H,18,19)
InChIKeyYRVXNZLLNAMGQN-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.32
Rot. Bonds3

About 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid

2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid (PubChem CID 71169811) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid
PubChem CID71169811
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C15H12N2O2S/c18-14(19)9-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)16-15(17)20/h1-8H,9H2,(H,16,20)(H,18,19)
InChIKeyYRVXNZLLNAMGQN-UHFFFAOYSA-N
XLogP3.32
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid (CID 71169811) is 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid is O=C(O)Cc1ccc(-n2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid?
The InChIKey is YRVXNZLLNAMGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-14(19)9-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)16-15(17)20/h1-8H,9H2,(H,16,20)(H,18,19).
What are the key properties of 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid?
2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 71169811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).