4,7-Di(thiophen-2-yl)benzo(c)(1,2,5)thiadiazole

HCID 396294CAS 165190-76-1

Substructure search Find similar structures

Basic information

Standard SMILES: c1csc(-c2ccc(-c3cccs3)c3nsnc23)c1
InChIKey: XGERJWSXTKVPSV-UHFFFAOYSA-N
Molecular formula: C14H8N2S3
Average molar mass: 300.4 g/mol
Monoisotopic mass: 299.98496126

Names & identifiers

Preferred name: 4,7-Di(thiophen-2-yl)benzo(c)(1,2,5)thiadiazole
IUPAC: 4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
English name: 4,7-Bis(thiophen-2-yl)benzo[c][1,2,5]thiadiazole
Molecular formula: C14H8N2S3
Molecular weight: 300.42

Names & synonyms

165190-76-14,7-Di(thiophen-2-yl)benzo[c][1,2,5]thiadiazoleDTXSID603279224,7-Di(thiophen-2-yl)benzo(c)(1,2,5)thiadiazoleRefChem:1069540DTXCID602790334,7-dithiophen-2-yl-2,1,3-benzothiadiazole4,7-Di(2-thienyl)-2,1,3-benzothiadiazole2,1,3-Benzothiadiazole, 4,7-di-2-thienyl-DTBTMFCD182522314,7-Bis(thiophen-2-yl)benzo[c][1,2,5]thiadiazole

Show more names

EA154BT-2ThNSC 701994DBT, 10 mM in DMSO7-Bis(thiophen-2-yl)benzo[c][12,1,3-Benzothiadiazole,4,7-di-2-thienyl-4,7-Bis(thien-2-yl)-2,1,3-benzothiadiazole

C14H8N2S3NSC7019944,7-bis(2-thienyl)-2,1,3-benzothiadiazole4,7-Di(thiophen-2-yl)-2,1,3-benzothiadiazoleDS-6904SY0332214,7-dithien-2-yl-2,1,3-benzothiadiazole4,7-di-2-thienyl-2,1,3-Benzothiadiazole

Database identifiers

CAS: 165190-76-1
PubChem CID: 396294
DTXSID: DTXSID60327922
ChEMBL: CHEMBL2006064
Nikkaji: J1.918.420J

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 111 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 298

Physicochemical properties

Melting point: 128 · 128-129℃ (hexane )
Boiling point: 482.1 · 482.1±35.0 °C(Predicted)
Density: 1.437 · 1.437±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: -1.03 · -1.03±0.50(Predicted)
color: Orange to Red
λmax: 445 nm · 445nm(CHCl3)(lit.)
InChI: InChI=1S/C14H8N2S3/c1-3-11(17-7-1)9-5-6-10(12-4-2-8-18-12)14-13(9)15-19-16-14/h1-8H
InChIKey: XGERJWSXTKVPSV-UHFFFAOYSA-N
SMILES: N1=C2C(C3SC=CC=3)=CC=C(C3SC=CC=3)C2=NS1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2934.99 · 2934.99.9001