4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole

C20H8N4S5 — CID 171767935

IUPAC4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole
SMILESc1cc(-c2cc3c(s2)sc2cc(-c4cccc5nsnc45)sc23)c2nsnc2c1
InChIInChI=1S/C20H8N4S5/c1-3-9(17-12(5-1)21-28-23-17)14-7-11-19-16(27-20(11)26-14)8-15(25-19)10-4-2-6-13-18(10)24-29-22-13/h1-8H
InChIKeyRMKORBRCAZUOEG-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.52
Rot. Bonds2

About 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole

4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole (PubChem CID 171767935) has the molecular formula C20H8N4S5 and a molecular weight of 464.65 g/mol. Its IUPAC name is 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole
PubChem CID171767935
Molecular FormulaC20H8N4S5
Molecular Weight464.65 g/mol
Exact Mass463.94
IUPAC Name4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole
SMILESc1cc(-c2cc3c(s2)sc2cc(-c4cccc5nsnc45)sc23)c2nsnc2c1
InChIInChI=1S/C20H8N4S5/c1-3-9(17-12(5-1)21-28-23-17)14-7-11-19-16(27-20(11)26-14)8-15(25-19)10-4-2-6-13-18(10)24-29-22-13/h1-8H
InChIKeyRMKORBRCAZUOEG-UHFFFAOYSA-N
XLogP7.52
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline
CID 171767996
[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methanamine
CID 170943912
4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
CID 101482864
4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole
CID 134410411
4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole
CID 175140946
4-(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole
CID 175252486
4-(2,1,3-benzothiadiazol-4-yl)-1H-indole-2-carboxamide
CID 167925118
2,1,3-benzothiadiazol-4-amine;methane
CID 142242922
4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole
CID 102109689
4-ethynyl-2,1,3-benzothiadiazole
CID 59560500
2,1,3-benzothiadiazol-4-ylmethanethiol
CID 3063273
9,20-dithiophen-2-yl-4,10,15,21-tetrathia-3,5,14,16-tetrazahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(12),2,5,7(11),8,13,16,18(22),19-nonaene
CID 177422656

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole (CID 171767935) is 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole is c1cc(-c2cc3c(s2)sc2cc(-c4cccc5nsnc45)sc23)c2nsnc2c1.
What is the InChIKey of 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole?
The InChIKey is RMKORBRCAZUOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8N4S5/c1-3-9(17-12(5-1)21-28-23-17)14-7-11-19-16(27-20(11)26-14)8-15(25-19)10-4-2-6-13-18(10)24-29-22-13/h1-8H.
What are the key properties of 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole?
4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole has a molecular weight of 464.65 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 171767935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).