2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

C19H18N2O4S — CID 69315206

IUPAC2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C19H18N2O4S/c1-12(22)13-7-8-17(25-2)14(9-13)11-26-19-20-15-5-3-4-6-16(15)21(19)10-18(23)24/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyVCLQAHLNTRBSNX-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.62
Rot. Bonds7

About 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69315206) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69315206
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C19H18N2O4S/c1-12(22)13-7-8-17(25-2)14(9-13)11-26-19-20-15-5-3-4-6-16(15)21(19)10-18(23)24/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyVCLQAHLNTRBSNX-UHFFFAOYSA-N
XLogP3.62
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69315206) is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is VCLQAHLNTRBSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12(22)13-7-8-17(25-2)14(9-13)11-26-19-20-15-5-3-4-6-16(15)21(19)10-18(23)24/h3-9H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 370.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69315206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).