1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone

C16H13N3O5S — CID 10089837

IUPAC1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)c(O)c1
InChIInChI=1S/C16H13N3O5S/c1-24-10-3-4-11(14(20)7-10)15(21)8-25-16-17-12-5-2-9(19(22)23)6-13(12)18-16/h2-7,20H,8H2,1H3,(H,17,18)
InChIKeyIGZUATOFCMOWOS-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.16
Rot. Bonds6

About 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 10089837) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID10089837
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)c(O)c1
InChIInChI=1S/C16H13N3O5S/c1-24-10-3-4-11(14(20)7-10)15(21)8-25-16-17-12-5-2-9(19(22)23)6-13(12)18-16/h2-7,20H,8H2,1H3,(H,17,18)
InChIKeyIGZUATOFCMOWOS-UHFFFAOYSA-N
XLogP3.16
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 10089837) is 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)c(O)c1.
What is the InChIKey of 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is IGZUATOFCMOWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-24-10-3-4-11(14(20)7-10)15(21)8-25-16-17-12-5-2-9(19(22)23)6-13(12)18-16/h2-7,20H,8H2,1H3,(H,17,18).
What are the key properties of 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 359.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 10089837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).