2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal

C13H14N2OS — CID 82044612

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal
SMILESCc1nc(C(C=O)Cc2ccncc2)sc1C
InChIInChI=1S/C13H14N2OS/c1-9-10(2)17-13(15-9)12(8-16)7-11-3-5-14-6-4-11/h3-6,8,12H,7H2,1-2H3
InChIKeyKVDKOMREKQHIKL-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.68
Rot. Bonds4

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal

2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal (PubChem CID 82044612) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal
PubChem CID82044612
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal
SMILESCc1nc(C(C=O)Cc2ccncc2)sc1C
InChIInChI=1S/C13H14N2OS/c1-9-10(2)17-13(15-9)12(8-16)7-11-3-5-14-6-4-11/h3-6,8,12H,7H2,1-2H3
InChIKeyKVDKOMREKQHIKL-UHFFFAOYSA-N
XLogP2.68
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-yl-2-(1,3-thiazol-2-yl)propanal
CID 82024295
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid
CID 104571505
(2S)-2-amino-3-pyridin-4-ylpropanal
CID 22827621
4,5-dimethyl-N-(2-pyridin-4-ylethyl)-1,3-thiazol-2-amine
CID 65169271
4-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]pyridine
CID 66461194
4,5-dimethyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole
CID 116887615
(2S)-2-methyl-3-pyridin-4-ylpropan-1-amine
CID 42079600
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-thiophen-2-ylpropan-1-amine
CID 83977655
2-pyridin-4-ylacetaldehyde
CID 18688704
3-chloro-N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]pyridine-4-carboxamide
CID 125177974
(2S)-1-pyridin-4-ylpropan-2-ol
CID 94470889
4,5-dimethyl-2-(1-phenylethyl)-1,3-thiazole
CID 83382597

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal (CID 82044612) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal is Cc1nc(C(C=O)Cc2ccncc2)sc1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal?
The InChIKey is KVDKOMREKQHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-10(2)17-13(15-9)12(8-16)7-11-3-5-14-6-4-11/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal has a molecular weight of 246.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal is sourced from PubChem (CID 82044612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).