5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione

C16H12N2O2S — CID 170859808

IUPAC5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
SMILESO=C1NCCC(=O)c2c1[nH]c1c(-c3ccccc3)csc21
InChIInChI=1S/C16H12N2O2S/c19-11-6-7-17-16(20)14-12(11)15-13(18-14)10(8-21-15)9-4-2-1-3-5-9/h1-5,8,18H,6-7H2,(H,17,20)
InChIKeyWPBDXSWNZJDTIK-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.21
Rot. Bonds1

About 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione

5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione (PubChem CID 170859808) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione.

Molecular Properties

Compound Name5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
PubChem CID170859808
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
SMILESO=C1NCCC(=O)c2c1[nH]c1c(-c3ccccc3)csc21
InChIInChI=1S/C16H12N2O2S/c19-11-6-7-17-16(20)14-12(11)15-13(18-14)10(8-21-15)9-4-2-1-3-5-9/h1-5,8,18H,6-7H2,(H,17,20)
InChIKeyWPBDXSWNZJDTIK-UHFFFAOYSA-N
XLogP3.21
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
CID 170859833
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CID 162687138
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CID 139093773
4-phenyl-3H-1,3-thiazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione?
The IUPAC name of 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione (CID 170859808) is 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione.
What is the SMILES notation for 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione?
The canonical SMILES for 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione is O=C1NCCC(=O)c2c1[nH]c1c(-c3ccccc3)csc21.
What is the InChIKey of 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione?
The InChIKey is WPBDXSWNZJDTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-11-6-7-17-16(20)14-12(11)15-13(18-14)10(8-21-15)9-4-2-1-3-5-9/h1-5,8,18H,6-7H2,(H,17,20).
What are the key properties of 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione?
5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione has a molecular weight of 296.35 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione is sourced from PubChem (CID 170859808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).