(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol

C12H16INOS — CID 59922940

IUPAC(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
SMILESC/C(I)=C/C[C@@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C12H16INOS/c1-8(12(15)5-4-9(2)13)6-11-7-16-10(3)14-11/h4,6-7,12,15H,5H2,1-3H3/b8-6+,9-4-/t12-/m1/s1
InChIKeyMOTAOEIUDUJLLZ-KXKBOWKNSA-N
MW349.24 g/mol
LogP3.94
Rot. Bonds4

About (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol

(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol (PubChem CID 59922940) has the molecular formula C12H16INOS and a molecular weight of 349.24 g/mol. Its IUPAC name is (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol.

Molecular Properties

Compound Name(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
PubChem CID59922940
Molecular FormulaC12H16INOS
Molecular Weight349.24 g/mol
Exact Mass349.00
IUPAC Name(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
SMILESC/C(I)=C/C[C@@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C12H16INOS/c1-8(12(15)5-4-9(2)13)6-11-7-16-10(3)14-11/h4,6-7,12,15H,5H2,1-3H3/b8-6+,9-4-/t12-/m1/s1
InChIKeyMOTAOEIUDUJLLZ-KXKBOWKNSA-N
XLogP3.94
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triethyl-[(3S)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]oxysilane
CID 90972349
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90397131
(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
CID 101057774
3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
CID 85378240
(1E,3S,5E)-1-(2-ethyl-1,3-thiazol-4-yl)-6-iodo-2-methylnona-1,5,8-trien-3-ol
CID 89046873
(1E,5Z)-11-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-ol
CID 22559383
(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one
CID 101057780
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 101129993
4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium
CID 160666379

Frequently Asked Questions

What is the IUPAC name of (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol?
The IUPAC name of (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol (CID 59922940) is (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol.
What is the SMILES notation for (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol?
The canonical SMILES for (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol is C/C(I)=C/C[C@@H](O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol?
The InChIKey is MOTAOEIUDUJLLZ-KXKBOWKNSA-N. The full InChI is InChI=1S/C12H16INOS/c1-8(12(15)5-4-9(2)13)6-11-7-16-10(3)14-11/h4,6-7,12,15H,5H2,1-3H3/b8-6+,9-4-/t12-/m1/s1.
What are the key properties of (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol?
(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol has a molecular weight of 349.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol is sourced from PubChem (CID 59922940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).