2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid

C18H12Cl3NO3S — CID 4980592

IUPAC2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2ccc(COc3c(Cl)cc(Cl)cc3Cl)cc2)n1
InChIInChI=1S/C18H12Cl3NO3S/c19-12-5-14(20)17(15(21)6-12)25-8-10-1-3-11(4-2-10)18-22-13(9-26-18)7-16(23)24/h1-6,9H,7-8H2,(H,23,24)
InChIKeyHQSHQSVIJQFPFV-UHFFFAOYSA-N
MW428.72 g/mol
LogP5.98
Rot. Bonds6

About 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 4980592) has the molecular formula C18H12Cl3NO3S and a molecular weight of 428.72 g/mol. Its IUPAC name is 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID4980592
Molecular FormulaC18H12Cl3NO3S
Molecular Weight428.72 g/mol
Exact Mass426.96
IUPAC Name2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2ccc(COc3c(Cl)cc(Cl)cc3Cl)cc2)n1
InChIInChI=1S/C18H12Cl3NO3S/c19-12-5-14(20)17(15(21)6-12)25-8-10-1-3-11(4-2-10)18-22-13(9-26-18)7-16(23)24/h1-6,9H,7-8H2,(H,23,24)
InChIKeyHQSHQSVIJQFPFV-UHFFFAOYSA-N
XLogP5.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-[(2-chlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980528
2-[2-[4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20992073
2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
2-[2-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22682050
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926
2-[2-[4-[(2,3-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980523
2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 43658690
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
2-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]acetic acid
CID 4874786
4-methyl-2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7895987
2-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 82810054
2-[2-[4-[(4-phenylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745304

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 4980592) is 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(-c2ccc(COc3c(Cl)cc(Cl)cc3Cl)cc2)n1.
What is the InChIKey of 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HQSHQSVIJQFPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3NO3S/c19-12-5-14(20)17(15(21)6-12)25-8-10-1-3-11(4-2-10)18-22-13(9-26-18)7-16(23)24/h1-6,9H,7-8H2,(H,23,24).
What are the key properties of 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 428.72 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 4980592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).