2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

C17H12ClNO3S — CID 11427951

IUPAC2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C17H12ClNO3S/c18-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-9-16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyJJXYSMQPUVDCSV-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.74
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11427951) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11427951
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C17H12ClNO3S/c18-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-9-16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyJJXYSMQPUVDCSV-UHFFFAOYSA-N
XLogP4.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187087
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607
methyl 2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580661
2-[(3-hydroxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187072
2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
CID 9159452
2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide
CID 55654397
2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 11545045
2-[(4-chlorophenoxy)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 37155823
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347
[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648785
[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976105

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 11427951) is 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccc(-c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JJXYSMQPUVDCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-9-16-19-15(10-23-16)17(20)21/h1-8,10H,9H2,(H,20,21).
What are the key properties of 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 345.81 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11427951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).