(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol

C15H20INOS — CID 89046873

IUPAC(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol
SMILESC=CC/C(I)=C\C[C@H](O)/C(C)=C/c1csc(CC)n1
InChIInChI=1S/C15H20INOS/c1-4-6-12(16)7-8-14(18)11(3)9-13-10-19-15(5-2)17-13/h4,7,9-10,14,18H,1,5-6,8H2,2-3H3/b11-9+,12-7+/t14-/m0/s1
InChIKeyJHYRCWWUPWZLIO-WRYMYNDYSA-N
MW389.30 g/mol
LogP4.75
Rot. Bonds7

About (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol

(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol (PubChem CID 89046873) has the molecular formula C15H20INOS and a molecular weight of 389.30 g/mol. Its IUPAC name is (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol.

Molecular Properties

Compound Name(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol
PubChem CID89046873
Molecular FormulaC15H20INOS
Molecular Weight389.30 g/mol
Exact Mass389.03
IUPAC Name(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol
SMILESC=CC/C(I)=C\C[C@H](O)/C(C)=C/c1csc(CC)n1
InChIInChI=1S/C15H20INOS/c1-4-6-12(16)7-8-14(18)11(3)9-13-10-19-15(5-2)17-13/h4,7,9-10,14,18H,1,5-6,8H2,2-3H3/b11-9+,12-7+/t14-/m0/s1
InChIKeyJHYRCWWUPWZLIO-WRYMYNDYSA-N
XLogP4.75
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol?
The IUPAC name of (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol (CID 89046873) is (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol.
What is the SMILES notation for (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol?
The canonical SMILES for (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol is C=CC/C(I)=C\C[C@H](O)/C(C)=C/c1csc(CC)n1.
What is the InChIKey of (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol?
The InChIKey is JHYRCWWUPWZLIO-WRYMYNDYSA-N. The full InChI is InChI=1S/C15H20INOS/c1-4-6-12(16)7-8-14(18)11(3)9-13-10-19-15(5-2)17-13/h4,7,9-10,14,18H,1,5-6,8H2,2-3H3/b11-9+,12-7+/t14-/m0/s1.
What are the key properties of (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol?
(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol has a molecular weight of 389.30 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol is sourced from PubChem (CID 89046873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).