4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

C17H11Cl2NO2S — CID 58127504

IUPAC4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C17H11Cl2NO2S/c18-12-5-6-13(14(19)8-12)15-9-23-16(20-15)7-10-1-3-11(4-2-10)17(21)22/h1-6,8-9H,7H2,(H,21,22)
InChIKeyJGWWBSGOUMKFSC-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.41
Rot. Bonds4

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

4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 58127504) has the molecular formula C17H11Cl2NO2S and a molecular weight of 364.25 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID58127504
Molecular FormulaC17H11Cl2NO2S
Molecular Weight364.25 g/mol
Exact Mass362.99
IUPAC Name4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C17H11Cl2NO2S/c18-12-5-6-13(14(19)8-12)15-9-23-16(20-15)7-10-1-3-11(4-2-10)17(21)22/h1-6,8-9H,7H2,(H,21,22)
InChIKeyJGWWBSGOUMKFSC-UHFFFAOYSA-N
XLogP5.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127866
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926
4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127521
4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 134065444
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 142249318
5-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 63356028
2-(4-chlorophenyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1290422
methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
CID 58127735
methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
CID 58127683
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 704237

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (CID 58127504) is 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is JGWWBSGOUMKFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2S/c18-12-5-6-13(14(19)8-12)15-9-23-16(20-15)7-10-1-3-11(4-2-10)17(21)22/h1-6,8-9H,7H2,(H,21,22).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 364.25 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 58127504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).