(3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol

C12H16N2OS — CID 145277368

IUPAC(3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol
SMILESC=C(O)/C=C\C(=C/C)c1ncc(CNC)s1
InChIInChI=1S/C12H16N2OS/c1-4-10(6-5-9(2)15)12-14-8-11(16-12)7-13-3/h4-6,8,13,15H,2,7H2,1,3H3/b6-5-,10-4+
InChIKeyBNRIJOVVWISCNG-QYONPMAVSA-N
MW236.34 g/mol
LogP2.89
Rot. Bonds5

About (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol

(3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol (PubChem CID 145277368) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol
PubChem CID145277368
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol
SMILESC=C(O)/C=C\C(=C/C)c1ncc(CNC)s1
InChIInChI=1S/C12H16N2OS/c1-4-10(6-5-9(2)15)12-14-8-11(16-12)7-13-3/h4-6,8,13,15H,2,7H2,1,3H3/b6-5-,10-4+
InChIKeyBNRIJOVVWISCNG-QYONPMAVSA-N
XLogP2.89
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
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 (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol with MolForge

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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-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine
CID 145277518
[2-(1,2-Dihydropyridin-5-yl)-1,3-thiazol-5-yl]methanol
CID 156225157
(E)-but-2-enedioic acid;5-methyl-2-(1,2,3,6-tetrahydropyridin-5-yl)-1,3-thiazole
CID 162304975
(E)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
CID 115629138
(E)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
CID 115684386
(E)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pent-3-en-1-amine
CID 115694058
N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide
CID 145277537

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol?
The IUPAC name of (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol (CID 145277368) is (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol?
The canonical SMILES for (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol is C=C(O)/C=C\C(=C/C)c1ncc(CNC)s1.
What is the InChIKey of (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol?
The InChIKey is BNRIJOVVWISCNG-QYONPMAVSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-4-10(6-5-9(2)15)12-14-8-11(16-12)7-13-3/h4-6,8,13,15H,2,7H2,1,3H3/b6-5-,10-4+.
What are the key properties of (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol?
(3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol has a molecular weight of 236.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]hepta-1,3,5-trien-2-ol is sourced from PubChem (CID 145277368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).