1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone

C16H10Cl2N2O3S — CID 2814490

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10Cl2N2O3S/c17-9-4-11-12(5-10(9)18)20-16(19-11)24-6-13(21)8-1-2-14-15(3-8)23-7-22-14/h1-5H,6-7H2,(H,19,20)
InChIKeyRYKICDRIZXRCAS-UHFFFAOYSA-N
MW381.24 g/mol
LogP4.57
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 2814490) has the molecular formula C16H10Cl2N2O3S and a molecular weight of 381.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID2814490
Molecular FormulaC16H10Cl2N2O3S
Molecular Weight381.24 g/mol
Exact Mass379.98
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10Cl2N2O3S/c17-9-4-11-12(5-10(9)18)20-16(19-11)24-6-13(21)8-1-2-14-15(3-8)23-7-22-14/h1-5H,6-7H2,(H,19,20)
InChIKeyRYKICDRIZXRCAS-UHFFFAOYSA-N
XLogP4.57
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 2814490) is 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone is O=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is RYKICDRIZXRCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3S/c17-9-4-11-12(5-10(9)18)20-16(19-11)24-6-13(21)8-1-2-14-15(3-8)23-7-22-14/h1-5H,6-7H2,(H,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 381.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2814490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).