2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C18H13Cl2NO3S — CID 20989348

IUPAC2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccccc2OCc2c(Cl)cccc2Cl)sc1C(=O)O
InChIInChI=1S/C18H13Cl2NO3S/c1-10-16(18(22)23)25-17(21-10)11-5-2-3-8-15(11)24-9-12-13(19)6-4-7-14(12)20/h2-8H,9H2,1H3,(H,22,23)
InChIKeyFMEGNUGMCAIHFZ-UHFFFAOYSA-N
MW394.28 g/mol
LogP5.70
Rot. Bonds5

About 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 20989348) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID20989348
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Name2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccccc2OCc2c(Cl)cccc2Cl)sc1C(=O)O
InChIInChI=1S/C18H13Cl2NO3S/c1-10-16(18(22)23)25-17(21-10)11-5-2-3-8-15(11)24-9-12-13(19)6-4-7-14(12)20/h2-8H,9H2,1H3,(H,22,23)
InChIKeyFMEGNUGMCAIHFZ-UHFFFAOYSA-N
XLogP5.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.28
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980399
2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685107
4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22681892
2-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988566
2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7895978
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53263581
2-[(2-ethoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980798
2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427033
3-chloro-2-[(2-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 144784504
4-methyl-2-[2-(2-phenylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874789

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 20989348) is 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccccc2OCc2c(Cl)cccc2Cl)sc1C(=O)O.
What is the InChIKey of 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FMEGNUGMCAIHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c1-10-16(18(22)23)25-17(21-10)11-5-2-3-8-15(11)24-9-12-13(19)6-4-7-14(12)20/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 394.28 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20989348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).