2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid

C16H5Cl6NO2S — CID 134617786

IUPAC2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cc(Cl)c(Cl)c(Cl)c2)nc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C16H5Cl6NO2S/c17-7-1-5(2-8(18)11(7)21)13-14(16(24)25)26-15(23-13)6-3-9(19)12(22)10(20)4-6/h1-4H,(H,24,25)
InChIKeyHQWWJKOKKPPMRD-UHFFFAOYSA-N
MW488.01 g/mol
LogP8.10
Rot. Bonds3

About 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid

2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 134617786) has the molecular formula C16H5Cl6NO2S and a molecular weight of 488.01 g/mol. Its IUPAC name is 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID134617786
Molecular FormulaC16H5Cl6NO2S
Molecular Weight488.01 g/mol
Exact Mass484.82
IUPAC Name2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cc(Cl)c(Cl)c(Cl)c2)nc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C16H5Cl6NO2S/c17-7-1-5(2-8(18)11(7)21)13-14(16(24)25)26-15(23-13)6-3-9(19)12(22)10(20)4-6/h1-4H,(H,24,25)
InChIKeyHQWWJKOKKPPMRD-UHFFFAOYSA-N
XLogP8.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylate
CID 134636605
4-(4-chlorophenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 131954936
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-(4-hydroxyphenyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 136889078
4-(4-bromophenyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 131954927
4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227042
2-(4-bromo-5-chlorothiophen-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 102842182
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid
CID 118611364
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
2-(3-amino-4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 82545832
4-phenyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 73012806

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid (CID 134617786) is 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2cc(Cl)c(Cl)c(Cl)c2)nc1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HQWWJKOKKPPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5Cl6NO2S/c17-7-1-5(2-8(18)11(7)21)13-14(16(24)25)26-15(23-13)6-3-9(19)12(22)10(20)4-6/h1-4H,(H,24,25).
What are the key properties of 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid?
2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 488.01 g/mol, XLogP of 8.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 134617786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).