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

C24H11Cl2F6NO2S — CID 86679866

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H11Cl2F6NO2S/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/h1-10H,(H,34,35)
InChIKeyYBDBKJYSRUZYMA-UHFFFAOYSA-N
MW562.32 g/mol
LogP9.19
Rot. Bonds4

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

2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 86679866) has the molecular formula C24H11Cl2F6NO2S and a molecular weight of 562.32 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID86679866
Molecular FormulaC24H11Cl2F6NO2S
Molecular Weight562.32 g/mol
Exact Mass560.98
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H11Cl2F6NO2S/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/h1-10H,(H,34,35)
InChIKeyYBDBKJYSRUZYMA-UHFFFAOYSA-N
XLogP9.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.32
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]benzoic acid?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 86679866) is 2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is O=C(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]benzoic acid?
The InChIKey is YBDBKJYSRUZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11Cl2F6NO2S/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/h1-10H,(H,34,35).
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 562.32 g/mol, XLogP of 9.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]benzoic acid is sourced from PubChem (CID 86679866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).