2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid

C16H11ClN2O4S — CID 58387209

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc4c(c3)OCO4)c(Cl)cc2[nH]1
InChIInChI=1S/C16H11ClN2O4S/c17-10-5-12-11(18-16(19-12)24-6-15(20)21)4-9(10)8-1-2-13-14(3-8)23-7-22-13/h1-5H,6-7H2,(H,18,19)(H,20,21)
InChIKeyGGPXVCIPALCZCA-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.79
Rot. Bonds4

About 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid

2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 58387209) has the molecular formula C16H11ClN2O4S and a molecular weight of 362.79 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID58387209
Molecular FormulaC16H11ClN2O4S
Molecular Weight362.79 g/mol
Exact Mass362.01
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(-c3ccc4c(c3)OCO4)c(Cl)cc2[nH]1
InChIInChI=1S/C16H11ClN2O4S/c17-10-5-12-11(18-16(19-12)24-6-15(20)21)4-9(10)8-1-2-13-14(3-8)23-7-22-13/h1-5H,6-7H2,(H,18,19)(H,20,21)
InChIKeyGGPXVCIPALCZCA-UHFFFAOYSA-N
XLogP3.79
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 58387209) is 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(-c3ccc4c(c3)OCO4)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is GGPXVCIPALCZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4S/c17-10-5-12-11(18-16(19-12)24-6-15(20)21)4-9(10)8-1-2-13-14(3-8)23-7-22-13/h1-5H,6-7H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 362.79 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58387209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).