2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole

C16H16N2OS — CID 142517592

IUPAC2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole
SMILESC=C(/C=C\C(=C/C)c1ccccn1)OCc1nccs1
InChIInChI=1S/C16H16N2OS/c1-3-14(15-6-4-5-9-17-15)8-7-13(2)19-12-16-18-10-11-20-16/h3-11H,2,12H2,1H3/b8-7-,14-3+
InChIKeyBFCBTFGPMFYHSC-ABUIMMHISA-N
MW284.38 g/mol
LogP4.23
Rot. Bonds6

About 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole

2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole (PubChem CID 142517592) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole
PubChem CID142517592
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole
SMILESC=C(/C=C\C(=C/C)c1ccccn1)OCc1nccs1
InChIInChI=1S/C16H16N2OS/c1-3-14(15-6-4-5-9-17-15)8-7-13(2)19-12-16-18-10-11-20-16/h3-11H,2,12H2,1H3/b8-7-,14-3+
InChIKeyBFCBTFGPMFYHSC-ABUIMMHISA-N
XLogP4.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole with MolForge

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Related Compounds

(Z,Z)-2-pyridin-2-yl-N-[1-(pyridin-2-ylmethoxy)ethenyl]but-2-en-1-imine
CID 142517593
(3Z,5Z,7E)-3-methyl-7-pyridin-2-ylnona-3,5,7-trien-4-amine
CID 142517601
2-[(3Z)-penta-1,3-dien-3-yl]pyridine
CID 147592446
2-(5-methylhexa-1,3,5-trien-2-yloxymethyl)pyridine
CID 91037930
(Z,Z)-2-pyridin-2-yl-N-[1-(1-pyridin-2-ylethoxy)ethenyl]but-2-en-1-imine
CID 142517548
N,N-dimethylcyclohexanamine;(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-ol
CID 142517482
(Z,Z)-N-(methylideneamino)-2-pyridin-2-ylbut-2-en-1-imine
CID 155726107
ethane;2-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine
CID 145320713
diethyl 2-(2-pyridin-2-ylprop-2-enoyl)propanedioate
CID 89130402
2-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]pyridine
CID 139420658
2-(3-methylbuta-1,3-dien-2-yl)pyridine
CID 91495924
(E)-1-pyridin-2-ylprop-1-en-1-amine
CID 55290780

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole?
The IUPAC name of 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole (CID 142517592) is 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole is C=C(/C=C\C(=C/C)c1ccccn1)OCc1nccs1.
What is the InChIKey of 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole?
The InChIKey is BFCBTFGPMFYHSC-ABUIMMHISA-N. The full InChI is InChI=1S/C16H16N2OS/c1-3-14(15-6-4-5-9-17-15)8-7-13(2)19-12-16-18-10-11-20-16/h3-11H,2,12H2,1H3/b8-7-,14-3+.
What are the key properties of 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole?
2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole has a molecular weight of 284.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5E)-5-pyridin-2-ylhepta-1,3,5-trien-2-yl]oxymethyl]-1,3-thiazole is sourced from PubChem (CID 142517592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).