2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C36H10F8N2S6 — CID 170274980

IUPAC2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESFc1cc(-c2cc3cc4sc(-c5nc6sc(-c7cc8cc9sc(-c%10cc(F)c(F)c(F)c%10F)cc9cc8s7)nc6s5)cc4cc3s2)c(F)c(F)c1F
InChIInChI=1S/C36H10F8N2S6/c37-17-9-15(27(39)31(43)29(17)41)23-5-11-1-21-13(3-19(11)47-23)7-25(49-21)33-45-35-36(51-33)46-34(52-35)26-8-14-4-20-12(2-22(14)50-26)6-24(48-20)16-10-18(38)30(42)32(44)28(16)40/h1-10H
InChIKeyTVFDGWXPAPOMSQ-UHFFFAOYSA-N
MW814.88 g/mol
LogP14.39
Rot. Bonds4

About 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 170274980) has the molecular formula C36H10F8N2S6 and a molecular weight of 814.88 g/mol. Its IUPAC name is 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID170274980
Molecular FormulaC36H10F8N2S6
Molecular Weight814.88 g/mol
Exact Mass813.90
IUPAC Name2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESFc1cc(-c2cc3cc4sc(-c5nc6sc(-c7cc8cc9sc(-c%10cc(F)c(F)c(F)c%10F)cc9cc8s7)nc6s5)cc4cc3s2)c(F)c(F)c1F
InChIInChI=1S/C36H10F8N2S6/c37-17-9-15(27(39)31(43)29(17)41)23-5-11-1-21-13(3-19(11)47-23)7-25(49-21)33-45-35-36(51-33)46-34(52-35)26-8-14-4-20-12(2-22(14)50-26)6-24(48-20)16-10-18(38)30(42)32(44)28(16)40/h1-10H
InChIKeyTVFDGWXPAPOMSQ-UHFFFAOYSA-N
XLogP14.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.88
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(2-fluorothieno[2,3-f][1]benzothiol-6-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 170274969
2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 170274999
2,5-bis[2-(5-fluoropyrimidin-2-yl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 170275003
3,7-bis(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)-1,5-naphthyridine
CID 170275010
2-phenyl-5-[7-(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)-[1]benzothiolo[6,5-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 171415490
7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275021
7-fluoro-2-[4-fluoro-5-[3-fluoro-5-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)thiophen-2-yl]thiophen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275070
16,17,18,19-tetrafluoro-7-(2,3,4,5,6-pentafluorophenyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaene
CID 59741730
7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
CID 134835645
7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275144
[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169313983
2,5-bis[5-(5-phenyl-1-benzothiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 170274963

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 170274980) is 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is Fc1cc(-c2cc3cc4sc(-c5nc6sc(-c7cc8cc9sc(-c%10cc(F)c(F)c(F)c%10F)cc9cc8s7)nc6s5)cc4cc3s2)c(F)c(F)c1F.
What is the InChIKey of 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is TVFDGWXPAPOMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H10F8N2S6/c37-17-9-15(27(39)31(43)29(17)41)23-5-11-1-21-13(3-19(11)47-23)7-25(49-21)33-45-35-36(51-33)46-34(52-35)26-8-14-4-20-12(2-22(14)50-26)6-24(48-20)16-10-18(38)30(42)32(44)28(16)40/h1-10H.
What are the key properties of 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 814.88 g/mol, XLogP of 14.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 170274980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).