[2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid

C18H16N2O4S — CID 11610095

IUPAC2-[2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOC(=O)C1=CC=CC(=C1)CSC2=NC3=CC=CC=C3N2CC(=O)O
InChIInChI=1S/C18H16N2O4S/c1-24-17(23)13-6-4-5-12(9-13)11-25-18-19-14-7-2-3-8-15(14)20(18)10-16(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyJZPXXVDHWDDNJV-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.30
Rot. Bonds7

About [2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid

[2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid (PubChem CID 11610095) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name[2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid
PubChem CID11610095
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOC(=O)C1=CC=CC(=C1)CSC2=NC3=CC=CC=C3N2CC(=O)O
InChIInChI=1S/C18H16N2O4S/c1-24-17(23)13-6-4-5-12(9-13)11-25-18-19-14-7-2-3-8-15(14)20(18)10-16(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyJZPXXVDHWDDNJV-UHFFFAOYSA-N
XLogP3.30
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity490

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
CID 2849295
methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
CID 2390981
2-[2-[(3-Bromo-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11532160
2-[2-[(3-Acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11544651
2-[2-[(5-Acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid
CID 11582965
2-[2-[(2-Bromo-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11662033
2-[2-[(5-Acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 11682521
2-[2-[(2-Methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11696710
2-[2-[[5-(Diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69313717
2-[2-[(5-Acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69314007
2-[2-[(4-Bromo-3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69314646
2-[2-[(2-Methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69314659

Frequently Asked Questions

What is the IUPAC name of [2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid?
The IUPAC name of [2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid (CID 11610095) is 2-[2-[(3-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for [2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid?
The canonical SMILES for [2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid is COC(=O)C1=CC=CC(=C1)CSC2=NC3=CC=CC=C3N2CC(=O)O.
What is the InChIKey of [2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid?
The InChIKey is JZPXXVDHWDDNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-17(23)13-6-4-5-12(9-13)11-25-18-19-14-7-2-3-8-15(14)20(18)10-16(21)22/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of [2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid?
[2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid has a molecular weight of 356.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid is sourced from PubChem (CID 11610095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).