5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol

C29H19Cl3N2O5S — CID 161271286

IUPAC5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol
SMILESOc1cc(Cl)ccc1Oc1cc2[nH]c(=S)[nH]c2cc1Cl.Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1
InChIInChI=1S/C16H11ClO3.C13H8Cl2N2O2S/c17-12-3-6-16(15(19)9-12)20-14-5-2-10-7-13(18)4-1-11(10)8-14;14-6-1-2-11(10(18)3-6)19-12-5-9-8(4-7(12)15)16-13(20)17-9/h1-9,18-19H;1-5,18H,(H2,16,17,20)
InChIKeyVDVTVIHTDICSER-UHFFFAOYSA-N
MW613.91 g/mol
LogP9.73
Rot. Bonds4

About 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol

5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol (PubChem CID 161271286) has the molecular formula C29H19Cl3N2O5S and a molecular weight of 613.91 g/mol. Its IUPAC name is 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol.

Molecular Properties

Compound Name5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol
PubChem CID161271286
Molecular FormulaC29H19Cl3N2O5S
Molecular Weight613.91 g/mol
Exact Mass612.01
IUPAC Name5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol
SMILESOc1cc(Cl)ccc1Oc1cc2[nH]c(=S)[nH]c2cc1Cl.Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1
InChIInChI=1S/C16H11ClO3.C13H8Cl2N2O2S/c17-12-3-6-16(15(19)9-12)20-14-5-2-10-7-13(18)4-1-11(10)8-14;14-6-1-2-11(10(18)3-6)19-12-5-9-8(4-7(12)15)16-13(20)17-9/h1-9,18-19H;1-5,18H,(H2,16,17,20)
InChIKeyVDVTVIHTDICSER-UHFFFAOYSA-N
XLogP9.73
TPSA110.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.91
LogP ≤ 59.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol?
The IUPAC name of 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol (CID 161271286) is 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol.
What is the SMILES notation for 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol?
The canonical SMILES for 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol is Oc1cc(Cl)ccc1Oc1cc2[nH]c(=S)[nH]c2cc1Cl.Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1.
What is the InChIKey of 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol?
The InChIKey is VDVTVIHTDICSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3.C13H8Cl2N2O2S/c17-12-3-6-16(15(19)9-12)20-14-5-2-10-7-13(18)4-1-11(10)8-14;14-6-1-2-11(10(18)3-6)19-12-5-9-8(4-7(12)15)16-13(20)17-9/h1-9,18-19H;1-5,18H,(H2,16,17,20).
What are the key properties of 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol?
5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol has a molecular weight of 613.91 g/mol, XLogP of 9.73, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol is sourced from PubChem (CID 161271286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).