3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione

C14H8N2O2S — CID 4206564

IUPAC3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione
SMILESS=c1oc2ccccc2n1-c1nc2ccccc2o1
InChIInChI=1S/C14H8N2O2S/c19-14-16(10-6-2-4-8-12(10)18-14)13-15-9-5-1-3-7-11(9)17-13/h1-8H
InChIKeyNWVKOFXDZBMBRJ-UHFFFAOYSA-N
MW268.30 g/mol
LogP4.09
Rot. Bonds1

About 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione

3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione (PubChem CID 4206564) has the molecular formula C14H8N2O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione
PubChem CID4206564
Molecular FormulaC14H8N2O2S
Molecular Weight268.30 g/mol
Exact Mass268.03
IUPAC Name3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione
SMILESS=c1oc2ccccc2n1-c1nc2ccccc2o1
InChIInChI=1S/C14H8N2O2S/c19-14-16(10-6-2-4-8-12(10)18-14)13-15-9-5-1-3-7-11(9)17-13/h1-8H
InChIKeyNWVKOFXDZBMBRJ-UHFFFAOYSA-N
XLogP4.09
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-one
CID 10198876
1-(1,3-benzoxazol-2-yl)quinazoline-2,4-dione
CID 175983951
14-(1,3-benzoxazol-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118502678
2-(3-chlorocarbazol-9-yl)-1,3-benzoxazole
CID 146370377
2-[3-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]carbazol-9-yl]-1,3-benzoxazole
CID 177074713
2-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
CID 118502072
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-1,3-benzoxazole
CID 118503047
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502783
2-[3-(4-methylphenyl)-6-(2,4,6-trimethylphenyl)carbazol-9-yl]-1,3-benzoxazole
CID 71182016
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-1,3-benzoxazole
CID 118502310

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione (CID 4206564) is 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione is S=c1oc2ccccc2n1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione?
The InChIKey is NWVKOFXDZBMBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2S/c19-14-16(10-6-2-4-8-12(10)18-14)13-15-9-5-1-3-7-11(9)17-13/h1-8H.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione?
3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione has a molecular weight of 268.30 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1,3-benzoxazole-2-thione is sourced from PubChem (CID 4206564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).