3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid

C17H16N2O2S — CID 110447443

IUPAC3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid
SMILESCc1nc(-c2cccc3cccnc23)c(C(C)CC(=O)O)s1
InChIInChI=1S/C17H16N2O2S/c1-10(9-14(20)21)17-16(19-11(2)22-17)13-7-3-5-12-6-4-8-18-15(12)13/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyOMKMACDXEVUDLQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.24
Rot. Bonds4

About 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid

3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid (PubChem CID 110447443) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid
PubChem CID110447443
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid
SMILESCc1nc(-c2cccc3cccnc23)c(C(C)CC(=O)O)s1
InChIInChI=1S/C17H16N2O2S/c1-10(9-14(20)21)17-16(19-11(2)22-17)13-7-3-5-12-6-4-8-18-15(12)13/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyOMKMACDXEVUDLQ-UHFFFAOYSA-N
XLogP4.24
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-quinolin-8-ylphenyl)butanoic acid
CID 82543049
3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid
CID 110447463
3-amino-3-quinolin-8-ylpropanoic acid
CID 53441937
dysprosium;bis(4-hydroxypentan-2-one);bis(1,10-phenanthroline);thulium
CID 157195176
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methyl-2-quinolin-8-ylacetamide
CID 138038549
(3R)-3-acetamido-3-quinolin-8-ylpropanoic acid
CID 63968660
1-[2-(methylamino)-4-quinolin-8-yl-1,3-thiazol-5-yl]ethanone
CID 82540919
2-propan-2-yl-4-quinolin-8-yl-1,3-thiazol-5-amine
CID 63968062
3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid
CID 110447466
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
3-quinolin-8-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815844
3-(2H-pyrazolo[4,3-b]pyridin-3-yl)butanoic acid
CID 84673059

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid?
The IUPAC name of 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid (CID 110447443) is 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid?
The canonical SMILES for 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid is Cc1nc(-c2cccc3cccnc23)c(C(C)CC(=O)O)s1.
What is the InChIKey of 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid?
The InChIKey is OMKMACDXEVUDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10(9-14(20)21)17-16(19-11(2)22-17)13-7-3-5-12-6-4-8-18-15(12)13/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid?
3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid has a molecular weight of 312.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-quinolin-8-yl-1,3-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 110447443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).