4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol

C32H16F7NOS2 — CID 146335120

IUPAC4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol
SMILESFc1cc(OC(F)(F)c2nc3ccc(-c4ccc(-c5ccc(S)cc5)cc4F)cc3s2)ccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C32H16F7NOS2/c33-24-11-17(16-1-6-21(42)7-2-16)3-8-22(24)18-4-10-28-29(14-18)43-31(40-28)32(38,39)41-20-5-9-23(25(34)15-20)19-12-26(35)30(37)27(36)13-19/h1-15,42H
InChIKeyVGHVONOLEWXYBF-UHFFFAOYSA-N
MW627.61 g/mol
LogP10.41
Rot. Bonds6

About 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol

4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol (PubChem CID 146335120) has the molecular formula C32H16F7NOS2 and a molecular weight of 627.61 g/mol. Its IUPAC name is 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol.

Molecular Properties

Compound Name4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol
PubChem CID146335120
Molecular FormulaC32H16F7NOS2
Molecular Weight627.61 g/mol
Exact Mass627.06
IUPAC Name4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol
SMILESFc1cc(OC(F)(F)c2nc3ccc(-c4ccc(-c5ccc(S)cc5)cc4F)cc3s2)ccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C32H16F7NOS2/c33-24-11-17(16-1-6-21(42)7-2-16)3-8-22(24)18-4-10-28-29(14-18)43-31(40-28)32(38,39)41-20-5-9-23(25(34)15-20)19-12-26(35)30(37)27(36)13-19/h1-15,42H
InChIKeyVGHVONOLEWXYBF-UHFFFAOYSA-N
XLogP10.41
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-phenyl-1,3-benzothiazole
CID 146335326
6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
CID 146335320
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 146335503
6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335481
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 146335262
6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole
CID 146335315
6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335040
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole
CID 146335457
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]phosphane
CID 134374990
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
CID 146335543
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate
CID 146335255

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol?
The IUPAC name of 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol (CID 146335120) is 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol.
What is the SMILES notation for 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol?
The canonical SMILES for 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol is Fc1cc(OC(F)(F)c2nc3ccc(-c4ccc(-c5ccc(S)cc5)cc4F)cc3s2)ccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol?
The InChIKey is VGHVONOLEWXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F7NOS2/c33-24-11-17(16-1-6-21(42)7-2-16)3-8-22(24)18-4-10-28-29(14-18)43-31(40-28)32(38,39)41-20-5-9-23(25(34)15-20)19-12-26(35)30(37)27(36)13-19/h1-15,42H.
What are the key properties of 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol?
4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol has a molecular weight of 627.61 g/mol, XLogP of 10.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol is sourced from PubChem (CID 146335120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).