methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate

C14H14N2O2S — CID 82543741

IUPACmethyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1sc(C)nc1-c1cccnc1
InChIInChI=1S/C14H14N2O2S/c1-9(7-12(17)18-3)14-13(16-10(2)19-14)11-5-4-6-15-8-11/h4-8H,1-3H3/b9-7+
InChIKeyUPBAKXBKPWFYAE-VQHVLOKHSA-N
MW274.35 g/mol
LogP3.09
Rot. Bonds3

About methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate

methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate (PubChem CID 82543741) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate
PubChem CID82543741
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1sc(C)nc1-c1cccnc1
InChIInChI=1S/C14H14N2O2S/c1-9(7-12(17)18-3)14-13(16-10(2)19-14)11-5-4-6-15-8-11/h4-8H,1-3H3/b9-7+
InChIKeyUPBAKXBKPWFYAE-VQHVLOKHSA-N
XLogP3.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methyl-1,3-thiazol-2-yl)pyridine
CID 1201554
4-Phenyl-2-(pyridin-3-yl)thiazole
CID 701015
2-Methyl-4-(3-pyridyl)thiazole
CID 600616
Ethyl 4-methyl-2-(pyridin-2-yl)thiazole-5-carboxylate
CID 2763623
2-(4-Pyridyl)-4-methylthiazole-5-carboxylic acid
CID 1483713
Ethyl 2-ethyl-6-oxo-5-(2-(4-pyridinyl)-1,3-thiazol-4-yl)-1,6-dihydro-3-pyridinecarboxylate
CID 9820021
ethyl 6-oxo-2-propyl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10339079
Ethyl 2-methyl-6-oxo-5-(2-(pyridin-4-yl)thiazol-4-yl)-1,6-dihydropyridine-3-carboxylate
CID 10449986
ethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10474250
Ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate
CID 45489221
4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 2763489
Ethyl 4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carboxylate
CID 619089

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate?
The IUPAC name of methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate (CID 82543741) is methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate is COC(=O)/C=C(\C)c1sc(C)nc1-c1cccnc1.
What is the InChIKey of methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate?
The InChIKey is UPBAKXBKPWFYAE-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9(7-12(17)18-3)14-13(16-10(2)19-14)11-5-4-6-15-8-11/h4-8H,1-3H3/b9-7+.
What are the key properties of methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate?
methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate has a molecular weight of 274.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate is sourced from PubChem (CID 82543741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).