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

C23H14Cl3NO3S — CID 86679847

IUPAC2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCOc1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1
InChIInChI=1S/C23H14Cl3NO3S/c1-30-14-4-7-18(24)16(10-14)15-5-2-13(8-17(15)23(28)29)22-27-21(11-31-22)12-3-6-19(25)20(26)9-12/h2-11H,1H3,(H,28,29)
InChIKeyYWHKAHPCWRREGI-UHFFFAOYSA-N
MW490.80 g/mol
LogP7.81
Rot. Bonds5

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

2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 86679847) has the molecular formula C23H14Cl3NO3S and a molecular weight of 490.80 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID86679847
Molecular FormulaC23H14Cl3NO3S
Molecular Weight490.80 g/mol
Exact Mass488.98
IUPAC Name2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCOc1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1
InChIInChI=1S/C23H14Cl3NO3S/c1-30-14-4-7-18(24)16(10-14)15-5-2-13(8-17(15)23(28)29)22-27-21(11-31-22)12-3-6-19(25)20(26)9-12/h2-11H,1H3,(H,28,29)
InChIKeyYWHKAHPCWRREGI-UHFFFAOYSA-N
XLogP7.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556950
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-4-(3,4-dichlorophenyl)-1,3-thiazole
CID 89454743
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679856
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-(3-methoxyphenyl)phenyl] hydrogen carbonate
CID 118450958
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
2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679866
5-[4-(2-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
CID 89470565
[2-(2-chloro-5-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl] hydrogen carbonate
CID 118450962
[2-[2-carboxy-4-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556976

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 86679847) is 2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is COc1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is YWHKAHPCWRREGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3NO3S/c1-30-14-4-7-18(24)16(10-14)15-5-2-13(8-17(15)23(28)29)22-27-21(11-31-22)12-3-6-19(25)20(26)9-12/h2-11H,1H3,(H,28,29).
What are the key properties of 2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 490.80 g/mol, XLogP of 7.81, 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-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 86679847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).