2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid

C15H12ClNO3S — CID 46865878

IUPAC2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
SMILESCc1nc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)s1
InChIInChI=1S/C15H12ClNO3S/c1-9-14(21-10(2)17-9)6-3-11-7-12(16)4-5-13(11)20-8-15(18)19/h4-5,7H,8H2,1-2H3,(H,18,19)
InChIKeyADKPLSNFYHAPDO-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.28
Rot. Bonds3

About 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid (PubChem CID 46865878) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
PubChem CID46865878
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
SMILESCc1nc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)s1
InChIInChI=1S/C15H12ClNO3S/c1-9-14(21-10(2)17-9)6-3-11-7-12(16)4-5-13(11)20-8-15(18)19/h4-5,7H,8H2,1-2H3,(H,18,19)
InChIKeyADKPLSNFYHAPDO-UHFFFAOYSA-N
XLogP3.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
CID 46865090
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid
CID 67008464
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid (CID 46865878) is 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid is Cc1nc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)s1.
What is the InChIKey of 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid?
The InChIKey is ADKPLSNFYHAPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-9-14(21-10(2)17-9)6-3-11-7-12(16)4-5-13(11)20-8-15(18)19/h4-5,7H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid has a molecular weight of 321.79 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).