2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

C18H15BrN2O4S — CID 69314646

IUPAC2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOC(=O)c1cc(CSc2nc3ccccc3n2CC(=O)O)ccc1Br
InChIInChI=1S/C18H15BrN2O4S/c1-25-17(24)12-8-11(6-7-13(12)19)10-26-18-20-14-4-2-3-5-15(14)21(18)9-16(22)23/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyGDGZBDPBQDXPRV-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.96
Rot. Bonds6

About 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69314646) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69314646
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Name2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOC(=O)c1cc(CSc2nc3ccccc3n2CC(=O)O)ccc1Br
InChIInChI=1S/C18H15BrN2O4S/c1-25-17(24)12-8-11(6-7-13(12)19)10-26-18-20-14-4-2-3-5-15(14)21(18)9-16(22)23/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyGDGZBDPBQDXPRV-UHFFFAOYSA-N
XLogP3.96
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69314646) is 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is COC(=O)c1cc(CSc2nc3ccccc3n2CC(=O)O)ccc1Br.
What is the InChIKey of 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is GDGZBDPBQDXPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-25-17(24)12-8-11(6-7-13(12)19)10-26-18-20-14-4-2-3-5-15(14)21(18)9-16(22)23/h2-8H,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 435.30 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69314646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).