[6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate

C20H16N4O3S2 — CID 3045323

IUPAC[6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
SMILESCOc1cc(-c2nn3c(SC#N)c(-c4ccccc4)nc3s2)cc(OC)c1OC
InChIInChI=1S/C20H16N4O3S2/c1-25-14-9-13(10-15(26-2)17(14)27-3)18-23-24-19(28-11-21)16(22-20(24)29-18)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyOANCEOGZLQLTPE-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.72
Rot. Bonds6

About [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate

[6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate (PubChem CID 3045323) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
PubChem CID3045323
Molecular FormulaC20H16N4O3S2
Molecular Weight424.51 g/mol
Exact Mass424.07
IUPAC Name[6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
SMILESCOc1cc(-c2nn3c(SC#N)c(-c4ccccc4)nc3s2)cc(OC)c1OC
InChIInChI=1S/C20H16N4O3S2/c1-25-14-9-13(10-15(26-2)17(14)27-3)18-23-24-19(28-11-21)16(22-20(24)29-18)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyOANCEOGZLQLTPE-UHFFFAOYSA-N
XLogP4.72
TPSA81.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Imidazo(2,1-b)-1,3,4-thiadiazole, 5-methyl-6-phenyl-2-(3,4,5-trimethoxyphenyl)-
CID 353723
Imidazo(2,1-b)-1,3,4-thiadiazole, 6-phenyl-2-(3,4,5-trimethoxyphenyl)-
CID 2816973
Thiazolo(3,2-b)(1,2,4)-triazole, 6-(4-bromophenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3072096
Thiazolo(3,2-b)(1,2,4)triazole, 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3072097
Thiazolo(3,2-b)(1,2,4)triazole, 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3072098
[2-Benzyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
CID 118714323
5-Phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 145992679
(E)-1-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 101887306
(E)-1-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 101887311
Imidazo(2,1-b)-1,3,4-thiadiazole, 6-(naphthalenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3045314
Imidazo(2,1-b)-1,3,4-thiadiazole-5-carboxaldehyde, 6-phenyl-2-(3,4,5-trimethoxyphenyl)-
CID 3045315
Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(1,3-benzodioxol-5-yl)-5-methyl-6-phenyl-
CID 3045316

Frequently Asked Questions

What is the IUPAC name of [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The IUPAC name of [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate (CID 3045323) is [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate.
What is the SMILES notation for [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The canonical SMILES for [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate is COc1cc(-c2nn3c(SC#N)c(-c4ccccc4)nc3s2)cc(OC)c1OC.
What is the InChIKey of [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The InChIKey is OANCEOGZLQLTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c1-25-14-9-13(10-15(26-2)17(14)27-3)18-23-24-19(28-11-21)16(22-20(24)29-18)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
[6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate has a molecular weight of 424.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate is sourced from PubChem (CID 3045323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).