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

C17H20N2O3S — CID 20984058

IUPAC4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(OCCN3CCCC3)c2)sc1C(=O)O
InChIInChI=1S/C17H20N2O3S/c1-12-15(17(20)21)23-16(18-12)13-5-4-6-14(11-13)22-10-9-19-7-2-3-8-19/h4-6,11H,2-3,7-10H2,1H3,(H,20,21)
InChIKeyZUTUFFWIDOEIKL-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.29
Rot. Bonds6

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

4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 20984058) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID20984058
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(OCCN3CCCC3)c2)sc1C(=O)O
InChIInChI=1S/C17H20N2O3S/c1-12-15(17(20)21)23-16(18-12)13-5-4-6-14(11-13)22-10-9-19-7-2-3-8-19/h4-6,11H,2-3,7-10H2,1H3,(H,20,21)
InChIKeyZUTUFFWIDOEIKL-UHFFFAOYSA-N
XLogP3.29
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20991003
2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20992642
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161115
4-methyl-2-(4-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59338114
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-[3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22687524
4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid
CID 167844599
2-[3-(disulfanyl)phenyl]-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59337853
4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98028668

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (CID 20984058) is 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cccc(OCCN3CCCC3)c2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZUTUFFWIDOEIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-15(17(20)21)23-16(18-12)13-5-4-6-14(11-13)22-10-9-19-7-2-3-8-19/h4-6,11H,2-3,7-10H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20984058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).