[2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine

C12H16N2OS — CID 145277518

IUPAC[2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine
SMILESC=C(/C=C\C(=C/C)c1ncc(CN)s1)OC
InChIInChI=1S/C12H16N2OS/c1-4-10(6-5-9(2)15-3)12-14-8-11(7-13)16-12/h4-6,8H,2,7,13H2,1,3H3/b6-5-,10-4+
InChIKeyKPOLMRZDUXDKRC-QYONPMAVSA-N
MW236.34 g/mol
LogP2.72
Rot. Bonds5

About [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine

[2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine (PubChem CID 145277518) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine
PubChem CID145277518
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name[2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine
SMILESC=C(/C=C\C(=C/C)c1ncc(CN)s1)OC
InChIInChI=1S/C12H16N2OS/c1-4-10(6-5-9(2)15-3)12-14-8-11(7-13)16-12/h4-6,8H,2,7,13H2,1,3H3/b6-5-,10-4+
InChIKeyKPOLMRZDUXDKRC-QYONPMAVSA-N
XLogP2.72
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-1,3-thiazol-5-yl]methanamine
CID 145277402
2-[(2Z,4E,6E)-6-(difluoromethoxy)-7-methylnona-2,4,6-trien-5-yl]-5-methyl-1,3-thiazole
CID 178133022
2-[5-(Methoxymethyl)cyclohexa-1,5-dien-1-yl]-5-methyl-1,3-thiazole
CID 90931191
methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate
CID 145277501
1-[2-[5-(1-iodoethyl)-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 156098731
(1Z)-2-[5-[(2E)-4-methoxyhexa-2,4,5-trien-3-yl]-1,3-thiazol-2-yl]-3-methylbuta-1,3-dien-1-amine
CID 176524193
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115742135
(3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol
CID 145277368

Frequently Asked Questions

What is the IUPAC name of [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine (CID 145277518) is [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine is C=C(/C=C\C(=C/C)c1ncc(CN)s1)OC.
What is the InChIKey of [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine?
The InChIKey is KPOLMRZDUXDKRC-QYONPMAVSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-4-10(6-5-9(2)15-3)12-14-8-11(7-13)16-12/h4-6,8H,2,7,13H2,1,3H3/b6-5-,10-4+.
What are the key properties of [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine?
[2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine has a molecular weight of 236.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 145277518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).