2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

C38H10F10N4S6 — CID 169314070

IUPAC2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1c(F)c(F)c(-c2ncc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)s9)s8)nc7cc6cc5s4)s3)s2)c(F)c1F
InChIInChI=1S/C38H10F10N4S6/c39-25-23(26(40)30(44)33(47)29(25)43)37-49-9-21(57-37)15-1-3-17(53-15)35-51-13-5-11-8-20-14(6-12(11)7-19(13)55-35)52-36(56-20)18-4-2-16(54-18)22-10-50-38(58-22)24-27(41)31(45)34(48)32(46)28(24)42/h1-10H
InChIKeyBUEXCJKPJOCMMX-UHFFFAOYSA-N
MW904.91 g/mol
LogP14.49
Rot. Bonds6

About 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314070) has the molecular formula C38H10F10N4S6 and a molecular weight of 904.91 g/mol. Its IUPAC name is 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314070
Molecular FormulaC38H10F10N4S6
Molecular Weight904.91 g/mol
Exact Mass903.91
IUPAC Name2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1c(F)c(F)c(-c2ncc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)s9)s8)nc7cc6cc5s4)s3)s2)c(F)c1F
InChIInChI=1S/C38H10F10N4S6/c39-25-23(26(40)30(44)33(47)29(25)43)37-49-9-21(57-37)15-1-3-17(53-15)35-51-13-5-11-8-20-14(6-12(11)7-19(13)55-35)52-36(56-20)18-4-2-16(54-18)22-10-50-38(58-22)24-27(41)31(45)34(48)32(46)28(24)42/h1-10H
InChIKeyBUEXCJKPJOCMMX-UHFFFAOYSA-N
XLogP14.49
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.91
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314070) is 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1c(F)c(F)c(-c2ncc(-c3ccc(-c4nc5cc6cc7sc(-c8ccc(-c9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)s9)s8)nc7cc6cc5s4)s3)s2)c(F)c1F.
What is the InChIKey of 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is BUEXCJKPJOCMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H10F10N4S6/c39-25-23(26(40)30(44)33(47)29(25)43)37-49-9-21(57-37)15-1-3-17(53-15)35-51-13-5-11-8-20-14(6-12(11)7-19(13)55-35)52-36(56-20)18-4-2-16(54-18)22-10-50-38(58-22)24-27(41)31(45)34(48)32(46)28(24)42/h1-10H.
What are the key properties of 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 904.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).