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

C22H15Cl3FNO2S — CID 123316566

IUPAC2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC=C(F)C(=C(C)Cl)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O
InChIInChI=1S/C22H15Cl3FNO2S/c1-3-18(26)20(11(2)23)14-6-4-13(8-15(14)22(28)29)21-27-19(10-30-21)12-5-7-16(24)17(25)9-12/h3-10H,1-2H3,(H,28,29)
InChIKeyOVAIYQICUNDEED-UHFFFAOYSA-N
MW482.79 g/mol
LogP8.33
Rot. Bonds5

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

2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 123316566) has the molecular formula C22H15Cl3FNO2S and a molecular weight of 482.79 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID123316566
Molecular FormulaC22H15Cl3FNO2S
Molecular Weight482.79 g/mol
Exact Mass480.99
IUPAC Name2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC=C(F)C(=C(C)Cl)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O
InChIInChI=1S/C22H15Cl3FNO2S/c1-3-18(26)20(11(2)23)14-6-4-13(8-15(14)22(28)29)21-27-19(10-30-21)12-5-7-16(24)17(25)9-12/h3-10H,1-2H3,(H,28,29)
InChIKeyOVAIYQICUNDEED-UHFFFAOYSA-N
XLogP8.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679866
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679847
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679856
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556950
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium
CID 163660714
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 161031549
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 158579784
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 159478039
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid
CID 71537774

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 123316566) is 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is CC=C(F)C(=C(C)Cl)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O.
What is the InChIKey of 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is OVAIYQICUNDEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3FNO2S/c1-3-18(26)20(11(2)23)14-6-4-13(8-15(14)22(28)29)21-27-19(10-30-21)12-5-7-16(24)17(25)9-12/h3-10H,1-2H3,(H,28,29).
What are the key properties of 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 482.79 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorohexa-2,4-dien-3-yl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 123316566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).