5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile

C24H18N4OS2 — CID 134821529

IUPAC5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile
SMILESCC1(C)Cc2c(sc(=S)n2-c2ccccc2)-c2c1nn(-c1ccccc1)c(=O)c2C#N
InChIInChI=1S/C24H18N4OS2/c1-24(2)13-18-20(31-23(30)27(18)15-9-5-3-6-10-15)19-17(14-25)22(29)28(26-21(19)24)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3
InChIKeyAKLCVLSHQSGHIE-UHFFFAOYSA-N
MW442.57 g/mol
LogP5.19
Rot. Bonds2

About 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile

5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile (PubChem CID 134821529) has the molecular formula C24H18N4OS2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile
PubChem CID134821529
Molecular FormulaC24H18N4OS2
Molecular Weight442.57 g/mol
Exact Mass442.09
IUPAC Name5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile
SMILESCC1(C)Cc2c(sc(=S)n2-c2ccccc2)-c2c1nn(-c1ccccc1)c(=O)c2C#N
InChIInChI=1S/C24H18N4OS2/c1-24(2)13-18-20(31-23(30)27(18)15-9-5-3-6-10-15)19-17(14-25)22(29)28(26-21(19)24)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3
InChIKeyAKLCVLSHQSGHIE-UHFFFAOYSA-N
XLogP5.19
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile?
The IUPAC name of 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile (CID 134821529) is 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile?
The canonical SMILES for 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile is CC1(C)Cc2c(sc(=S)n2-c2ccccc2)-c2c1nn(-c1ccccc1)c(=O)c2C#N.
What is the InChIKey of 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile?
The InChIKey is AKLCVLSHQSGHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS2/c1-24(2)13-18-20(31-23(30)27(18)15-9-5-3-6-10-15)19-17(14-25)22(29)28(26-21(19)24)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3.
What are the key properties of 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile?
5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile has a molecular weight of 442.57 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-8-oxo-3,7-diphenyl-2-sulfanylidene-4H-[1,3]thiazolo[5,4-f]cinnoline-9-carbonitrile is sourced from PubChem (CID 134821529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).