7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione

C24H15ClN4OS2 — CID 10790718

IUPAC7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione
SMILESS=c1sc2c(n1-c1ccccc1)N1N=C(c3ccccc3)OC1=NC2c1ccccc1Cl
InChIInChI=1S/C24H15ClN4OS2/c25-18-14-8-7-13-17(18)19-20-22(28(24(31)32-20)16-11-5-2-6-12-16)29-23(26-19)30-21(27-29)15-9-3-1-4-10-15/h1-14,19H
InChIKeyLZUOTXAXZLMORS-UHFFFAOYSA-N
MW475.00 g/mol
LogP6.58
Rot. Bonds3

About 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione

7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione (PubChem CID 10790718) has the molecular formula C24H15ClN4OS2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione
PubChem CID10790718
Molecular FormulaC24H15ClN4OS2
Molecular Weight475.00 g/mol
Exact Mass474.04
IUPAC Name7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione
SMILESS=c1sc2c(n1-c1ccccc1)N1N=C(c3ccccc3)OC1=NC2c1ccccc1Cl
InChIInChI=1S/C24H15ClN4OS2/c25-18-14-8-7-13-17(18)19-20-22(28(24(31)32-20)16-11-5-2-6-12-16)29-23(26-19)30-21(27-29)15-9-3-1-4-10-15/h1-14,19H
InChIKeyLZUOTXAXZLMORS-UHFFFAOYSA-N
XLogP6.58
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione?
The IUPAC name of 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione (CID 10790718) is 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione.
What is the SMILES notation for 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione?
The canonical SMILES for 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione is S=c1sc2c(n1-c1ccccc1)N1N=C(c3ccccc3)OC1=NC2c1ccccc1Cl.
What is the InChIKey of 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione?
The InChIKey is LZUOTXAXZLMORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN4OS2/c25-18-14-8-7-13-17(18)19-20-22(28(24(31)32-20)16-11-5-2-6-12-16)29-23(26-19)30-21(27-29)15-9-3-1-4-10-15/h1-14,19H.
What are the key properties of 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione?
7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione has a molecular weight of 475.00 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione is sourced from PubChem (CID 10790718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).