2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol

C39H22F6N4O2S4 — CID 135997153

IUPAC2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
SMILESCc1ccc(C(c2ccc(-c3nc4cc5sc(-c6cc(O)c(-c7nc8cc9sc(C)nc9cc8s7)cc6O)nc5cc4s3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C39H22F6N4O2S4/c1-17-3-7-20(8-4-17)37(38(40,41)42,39(43,44)45)21-9-5-19(6-10-21)34-47-25-15-33-27(16-31(25)53-34)49-36(55-33)23-12-28(50)22(11-29(23)51)35-48-26-14-30-24(13-32(26)54-35)46-18(2)52-30/h3-16,50-51H,1-2H3
InChIKeyURJXLHCSENVKQK-UHFFFAOYSA-N
MW820.89 g/mol
LogP12.57
Rot. Bonds5

About 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol

2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol (PubChem CID 135997153) has the molecular formula C39H22F6N4O2S4 and a molecular weight of 820.89 g/mol. Its IUPAC name is 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
PubChem CID135997153
Molecular FormulaC39H22F6N4O2S4
Molecular Weight820.89 g/mol
Exact Mass820.05
IUPAC Name2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
SMILESCc1ccc(C(c2ccc(-c3nc4cc5sc(-c6cc(O)c(-c7nc8cc9sc(C)nc9cc8s7)cc6O)nc5cc4s3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C39H22F6N4O2S4/c1-17-3-7-20(8-4-17)37(38(40,41)42,39(43,44)45)21-9-5-19(6-10-21)34-47-25-15-33-27(16-31(25)53-34)49-36(55-33)23-12-28(50)22(11-29(23)51)35-48-26-14-30-24(13-32(26)54-35)46-18(2)52-30/h3-16,50-51H,1-2H3
InChIKeyURJXLHCSENVKQK-UHFFFAOYSA-N
XLogP12.57
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.89
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?
The IUPAC name of 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol (CID 135997153) is 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?
The canonical SMILES for 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol is Cc1ccc(C(c2ccc(-c3nc4cc5sc(-c6cc(O)c(-c7nc8cc9sc(C)nc9cc8s7)cc6O)nc5cc4s3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?
The InChIKey is URJXLHCSENVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22F6N4O2S4/c1-17-3-7-20(8-4-17)37(38(40,41)42,39(43,44)45)21-9-5-19(6-10-21)34-47-25-15-33-27(16-31(25)53-34)49-36(55-33)23-12-28(50)22(11-29(23)51)35-48-26-14-30-24(13-32(26)54-35)46-18(2)52-30/h3-16,50-51H,1-2H3.
What are the key properties of 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?
2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol has a molecular weight of 820.89 g/mol, XLogP of 12.57, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol is sourced from PubChem (CID 135997153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).