2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid

C17H19NO4S — CID 151723439

IUPAC2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(-c2nc(C(=O)O)cs2)ccc1OCC1(C)CCOC1
InChIInChI=1S/C17H19NO4S/c1-11-7-12(15-18-13(8-23-15)16(19)20)3-4-14(11)22-10-17(2)5-6-21-9-17/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyRJBMNHFUMYCXBF-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.62
Rot. Bonds5

About 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid

2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 151723439) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID151723439
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(-c2nc(C(=O)O)cs2)ccc1OCC1(C)CCOC1
InChIInChI=1S/C17H19NO4S/c1-11-7-12(15-18-13(8-23-15)16(19)20)3-4-14(11)22-10-17(2)5-6-21-9-17/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyRJBMNHFUMYCXBF-UHFFFAOYSA-N
XLogP3.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 153401145
1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 167840619
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
3-[(3-methyloxolan-3-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397430
2-[4-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 20991099
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
2-[3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22687524
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20994190
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682280
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid (CID 151723439) is 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(-c2nc(C(=O)O)cs2)ccc1OCC1(C)CCOC1.
What is the InChIKey of 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RJBMNHFUMYCXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11-7-12(15-18-13(8-23-15)16(19)20)3-4-14(11)22-10-17(2)5-6-21-9-17/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 151723439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).