2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol

C39H22F6N4O4S4 — CID 135997149

IUPAC2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol
SMILESCc1nc2cc3sc(-c4cc(O)c(-c5nc6cc(C(c7ccc8sc(-c9cc(O)c(C)cc9O)nc8c7)(C(F)(F)F)C(F)(F)F)ccc6s5)cc4O)nc3cc2s1
InChIInChI=1S/C39H22F6N4O4S4/c1-15-7-27(51)19(10-26(15)50)34-47-22-8-17(3-5-30(22)55-34)37(38(40,41)42,39(43,44)45)18-4-6-31-23(9-18)48-35(56-31)20-11-29(53)21(12-28(20)52)36-49-25-14-32-24(13-33(25)57-36)46-16(2)54-32/h3-14,50-53H,1-2H3
InChIKeyUCEQKNNPJBXVIH-UHFFFAOYSA-N
MW852.88 g/mol
LogP11.98
Rot. Bonds5

About 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol

2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol (PubChem CID 135997149) has the molecular formula C39H22F6N4O4S4 and a molecular weight of 852.88 g/mol. Its IUPAC name is 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol
PubChem CID135997149
Molecular FormulaC39H22F6N4O4S4
Molecular Weight852.88 g/mol
Exact Mass852.04
IUPAC Name2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol
SMILESCc1nc2cc3sc(-c4cc(O)c(-c5nc6cc(C(c7ccc8sc(-c9cc(O)c(C)cc9O)nc8c7)(C(F)(F)F)C(F)(F)F)ccc6s5)cc4O)nc3cc2s1
InChIInChI=1S/C39H22F6N4O4S4/c1-15-7-27(51)19(10-26(15)50)34-47-22-8-17(3-5-30(22)55-34)37(38(40,41)42,39(43,44)45)18-4-6-31-23(9-18)48-35(56-31)20-11-29(53)21(12-28(20)52)36-49-25-14-32-24(13-33(25)57-36)46-16(2)54-32/h3-14,50-53H,1-2H3
InChIKeyUCEQKNNPJBXVIH-UHFFFAOYSA-N
XLogP11.98
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.88
LogP ≤ 511.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol?
The IUPAC name of 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol (CID 135997149) is 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol?
The canonical SMILES for 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol is Cc1nc2cc3sc(-c4cc(O)c(-c5nc6cc(C(c7ccc8sc(-c9cc(O)c(C)cc9O)nc8c7)(C(F)(F)F)C(F)(F)F)ccc6s5)cc4O)nc3cc2s1.
What is the InChIKey of 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol?
The InChIKey is UCEQKNNPJBXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22F6N4O4S4/c1-15-7-27(51)19(10-26(15)50)34-47-22-8-17(3-5-30(22)55-34)37(38(40,41)42,39(43,44)45)18-4-6-31-23(9-18)48-35(56-31)20-11-29(53)21(12-28(20)52)36-49-25-14-32-24(13-33(25)57-36)46-16(2)54-32/h3-14,50-53H,1-2H3.
What are the key properties of 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol?
2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol has a molecular weight of 852.88 g/mol, XLogP of 11.98, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[2,5-dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol is sourced from PubChem (CID 135997149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).