2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile

C20H11N5S2 — CID 10068668

IUPAC2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
SMILESN#CC(C#N)c1nc(-c2ccccc2)nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C20H11N5S2/c21-11-14(12-22)16-17-19(24-18(23-16)13-7-3-1-4-8-13)25(20(26)27-17)15-9-5-2-6-10-15/h1-10,14H
InChIKeyATYYNZACASSYPD-UHFFFAOYSA-N
MW385.48 g/mol
LogP5.01
Rot. Bonds3

About 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile

2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile (PubChem CID 10068668) has the molecular formula C20H11N5S2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile.

Molecular Properties

Compound Name2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
PubChem CID10068668
Molecular FormulaC20H11N5S2
Molecular Weight385.48 g/mol
Exact Mass385.05
IUPAC Name2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
SMILESN#CC(C#N)c1nc(-c2ccccc2)nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C20H11N5S2/c21-11-14(12-22)16-17-19(24-18(23-16)13-7-3-1-4-8-13)25(20(26)27-17)15-9-5-2-6-10-15/h1-10,14H
InChIKeyATYYNZACASSYPD-UHFFFAOYSA-N
XLogP5.01
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-amino-5-(4-chlorophenyl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 155810499
N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide
CID 155805718
5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135439745
3-phenyl-7-(3-phenylpyrrolidin-1-yl)-5-propyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 3320394
2-(3-cyano-5-methyl-6-phenyl-2-pyridinyl)propanedinitrile
CID 100935216
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918
6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-3-carbonitrile
CID 118152758
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole
CID 122628951
2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134595214
3-phenyl-2-[2-phenyl-6-(3-phenylimidazo[4,5-b]pyridin-2-yl)pyrimidin-4-yl]imidazo[4,5-b]pyridine
CID 59336473
5-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile
CID 140903236
10-(4-fluorophenyl)-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione
CID 46885951

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile?
The IUPAC name of 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile (CID 10068668) is 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile.
What is the SMILES notation for 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile?
The canonical SMILES for 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile is N#CC(C#N)c1nc(-c2ccccc2)nc2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile?
The InChIKey is ATYYNZACASSYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N5S2/c21-11-14(12-22)16-17-19(24-18(23-16)13-7-3-1-4-8-13)25(20(26)27-17)15-9-5-2-6-10-15/h1-10,14H.
What are the key properties of 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile?
2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile has a molecular weight of 385.48 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile is sourced from PubChem (CID 10068668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).