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

C21H21NO5S — CID 20990695

IUPAC2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1OCCOc1ccccc1C
InChIInChI=1S/C21H21NO5S/c1-13-6-4-5-7-16(13)26-10-11-27-18-12-15(8-9-17(18)25-3)20-22-14(2)19(28-20)21(23)24/h4-9,12H,10-11H2,1-3H3,(H,23,24)
InChIKeyDRSAJSDOUUSBGQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.59
Rot. Bonds8

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

2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 20990695) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID20990695
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1OCCOc1ccccc1C
InChIInChI=1S/C21H21NO5S/c1-13-6-4-5-7-16(13)26-10-11-27-18-12-15(8-9-17(18)25-3)20-22-14(2)19(28-20)21(23)24/h4-9,12H,10-11H2,1-3H3,(H,23,24)
InChIKeyDRSAJSDOUUSBGQ-UHFFFAOYSA-N
XLogP4.59
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988096
2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988996
2-[4-(2-methoxyphenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20984655
2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20992642
2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685107
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157
2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 51229118
2-(4-fluorophenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55624281

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 20990695) is 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1OCCOc1ccccc1C.
What is the InChIKey of 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DRSAJSDOUUSBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-13-6-4-5-7-16(13)26-10-11-27-18-12-15(8-9-17(18)25-3)20-22-14(2)19(28-20)21(23)24/h4-9,12H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20990695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).