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

C23H11Cl3F3NO3S — CID 71535531

IUPAC2-[2-chloro-5-(trifluoromethoxy)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-c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C23H11Cl3F3NO3S/c24-17-6-3-13(33-23(27,28)29)9-15(17)14-4-1-12(7-16(14)22(31)32)21-30-20(10-34-21)11-2-5-18(25)19(26)8-11/h1-10H,(H,31,32)
InChIKeyXBXFWKUTBSENAG-UHFFFAOYSA-N
MW544.77 g/mol
LogP8.70
Rot. Bonds5

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

2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 71535531) has the molecular formula C23H11Cl3F3NO3S and a molecular weight of 544.77 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID71535531
Molecular FormulaC23H11Cl3F3NO3S
Molecular Weight544.77 g/mol
Exact Mass542.95
IUPAC Name2-[2-chloro-5-(trifluoromethoxy)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-c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C23H11Cl3F3NO3S/c24-17-6-3-13(33-23(27,28)29)9-15(17)14-4-1-12(7-16(14)22(31)32)21-30-20(10-34-21)11-2-5-18(25)19(26)8-11/h1-10H,(H,31,32)
InChIKeyXBXFWKUTBSENAG-UHFFFAOYSA-N
XLogP8.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 71535531) is 2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethoxy)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-c1cc(OC(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is XBXFWKUTBSENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Cl3F3NO3S/c24-17-6-3-13(33-23(27,28)29)9-15(17)14-4-1-12(7-16(14)22(31)32)21-30-20(10-34-21)11-2-5-18(25)19(26)8-11/h1-10H,(H,31,32).
What are the key properties of 2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 544.77 g/mol, XLogP of 8.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethoxy)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 71535531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).