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

C19H16ClNO4S — CID 22680749

IUPAC2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(OCCOc2ccc(-c3nc(C(=O)O)cs3)cc2)ccc1Cl
InChIInChI=1S/C19H16ClNO4S/c1-12-10-15(6-7-16(12)20)25-9-8-24-14-4-2-13(3-5-14)18-21-17(11-26-18)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,22,23)
InChIKeyKTVJJNISPMUYDZ-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.93
Rot. Bonds7

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

2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 22680749) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID22680749
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Name2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(OCCOc2ccc(-c3nc(C(=O)O)cs3)cc2)ccc1Cl
InChIInChI=1S/C19H16ClNO4S/c1-12-10-15(6-7-16(12)20)25-9-8-24-14-4-2-13(3-5-14)18-21-17(11-26-18)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,22,23)
InChIKeyKTVJJNISPMUYDZ-UHFFFAOYSA-N
XLogP4.93
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22686982
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682280
2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20991355
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347
2-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682580
2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987002
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125
2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992743
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 7846114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (CID 22680749) is 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(OCCOc2ccc(-c3nc(C(=O)O)cs3)cc2)ccc1Cl.
What is the InChIKey of 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KTVJJNISPMUYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-12-10-15(6-7-16(12)20)25-9-8-24-14-4-2-13(3-5-14)18-21-17(11-26-18)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 389.86 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22680749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).