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

C19H17NO3S — CID 20991003

IUPAC4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(OCCc3ccccc3)c2)sc1C(=O)O
InChIInChI=1S/C19H17NO3S/c1-13-17(19(21)22)24-18(20-13)15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyCMMJYGUFWIUISQ-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.44
Rot. Bonds6

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

4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 20991003) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID20991003
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(OCCc3ccccc3)c2)sc1C(=O)O
InChIInChI=1S/C19H17NO3S/c1-13-17(19(21)22)24-18(20-13)15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyCMMJYGUFWIUISQ-UHFFFAOYSA-N
XLogP4.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984058
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55804099
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
2-[3-[(dimethylamino)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161045
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595
2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988096
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034
2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39147969
2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151518393

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (CID 20991003) is 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cccc(OCCc3ccccc3)c2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CMMJYGUFWIUISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13-17(19(21)22)24-18(20-13)15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,22).
What are the key properties of 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20991003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).