2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid

C17H13NO3S — CID 20987125

IUPAC2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Oc2ccc(-c3nc(C(=O)O)cs3)cc2)cc1
InChIInChI=1S/C17H13NO3S/c1-11-2-6-13(7-3-11)21-14-8-4-12(5-9-14)16-18-15(10-22-16)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyWOLOYGCWCDYPFY-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.61
Rot. Bonds4

About 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 20987125) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID20987125
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Oc2ccc(-c3nc(C(=O)O)cs3)cc2)cc1
InChIInChI=1S/C17H13NO3S/c1-11-2-6-13(7-3-11)21-14-8-4-12(5-9-14)16-18-15(10-22-16)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyWOLOYGCWCDYPFY-UHFFFAOYSA-N
XLogP4.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-[4-(2,4-dichlorophenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680662
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
2-[4-(2-prop-2-enylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22681836
2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988562
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6933840
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682280
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid (CID 20987125) is 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(Oc2ccc(-c3nc(C(=O)O)cs3)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WOLOYGCWCDYPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-11-2-6-13(7-3-11)21-14-8-4-12(5-9-14)16-18-15(10-22-16)17(19)20/h2-10H,1H3,(H,19,20).
What are the key properties of 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20987125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).