[2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol

C24H13Cl2F6NO2S — CID 123307797

IUPAC[2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol
SMILESOC(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H13Cl2F6NO2S/c25-18-6-2-11(8-19(18)26)20-10-36-21(33-20)12-1-4-14(16(7-12)22(34)35)15-5-3-13(23(27,28)29)9-17(15)24(30,31)32/h1-10,22,34-35H
InChIKeyPXWHSZVJDWBCGY-UHFFFAOYSA-N
MW564.33 g/mol
LogP8.47
Rot. Bonds4

About [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol

[2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol (PubChem CID 123307797) has the molecular formula C24H13Cl2F6NO2S and a molecular weight of 564.33 g/mol. Its IUPAC name is [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol.

Molecular Properties

Compound Name[2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol
PubChem CID123307797
Molecular FormulaC24H13Cl2F6NO2S
Molecular Weight564.33 g/mol
Exact Mass562.99
IUPAC Name[2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol
SMILESOC(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H13Cl2F6NO2S/c25-18-6-2-11(8-19(18)26)20-10-36-21(33-20)12-1-4-14(16(7-12)22(34)35)15-5-3-13(23(27,28)29)9-17(15)24(30,31)32/h1-10,22,34-35H
InChIKeyPXWHSZVJDWBCGY-UHFFFAOYSA-N
XLogP8.47
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.33
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679866
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium
CID 163660714
1-(3,4-dichlorophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271206
2-[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol
CID 146171671
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
4-(3,4-dichlorophenyl)-2-[4-(2,5-difluorophenyl)phenyl]-1,3-thiazole
CID 89454701
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-5-(trifluoromethyl)phenol
CID 146186096
4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole
CID 2742426
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-4-(3,4-dichlorophenyl)-1,3-thiazole
CID 89454743
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 2557251
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679856
4-(4-chlorophenyl)-2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
CID 2746356

Frequently Asked Questions

What is the IUPAC name of [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol?
The IUPAC name of [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol (CID 123307797) is [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol.
What is the SMILES notation for [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol?
The canonical SMILES for [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol is OC(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol?
The InChIKey is PXWHSZVJDWBCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2F6NO2S/c25-18-6-2-11(8-19(18)26)20-10-36-21(33-20)12-1-4-14(16(7-12)22(34)35)15-5-3-13(23(27,28)29)9-17(15)24(30,31)32/h1-10,22,34-35H.
What are the key properties of [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol?
[2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol has a molecular weight of 564.33 g/mol, XLogP of 8.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]methanediol is sourced from PubChem (CID 123307797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).