[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol

C16H20N2OS2 — CID 101413519

IUPAC[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol
SMILESCC(C)/C=C/C=C/[C@H](C)c1nc(-c2nc(CO)cs2)cs1
InChIInChI=1S/C16H20N2OS2/c1-11(2)6-4-5-7-12(3)15-18-14(10-21-15)16-17-13(8-19)9-20-16/h4-7,9-12,19H,8H2,1-3H3/b6-4+,7-5+/t12-/m0/s1
InChIKeyBHJABOTWPJUAPV-HINGSUDXSA-N
MW320.48 g/mol
LogP4.63
Rot. Bonds6

About [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol

[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol (PubChem CID 101413519) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol
PubChem CID101413519
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol
SMILESCC(C)/C=C/C=C/[C@H](C)c1nc(-c2nc(CO)cs2)cs1
InChIInChI=1S/C16H20N2OS2/c1-11(2)6-4-5-7-12(3)15-18-14(10-21-15)16-17-13(8-19)9-20-16/h4-7,9-12,19H,8H2,1-3H3/b6-4+,7-5+/t12-/m0/s1
InChIKeyBHJABOTWPJUAPV-HINGSUDXSA-N
XLogP4.63
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole
CID 71472970
(E,4S,5S)-3,5-dimethoxy-4-methyl-7-[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hept-6-enamide
CID 5326795
[2-(6-methoxypyrimidin-4-yl)-1,3-thiazol-4-yl]methanol
CID 102953130
triphenyl-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]methyl]phosphanium iodide
CID 11467637
[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]methanol
CID 107504757
[2-(diethoxymethyl)-1,3-thiazol-4-yl]methanol
CID 66890594
methyl (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enoate
CID 10891728
4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 136889589
[2-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-4-yl]methanol
CID 10828361
ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 10086056
6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid
CID 121344488
[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methanol
CID 39354147

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol (CID 101413519) is [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol is CC(C)/C=C/C=C/[C@H](C)c1nc(-c2nc(CO)cs2)cs1.
What is the InChIKey of [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol?
The InChIKey is BHJABOTWPJUAPV-HINGSUDXSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-11(2)6-4-5-7-12(3)15-18-14(10-21-15)16-17-13(8-19)9-20-16/h4-7,9-12,19H,8H2,1-3H3/b6-4+,7-5+/t12-/m0/s1.
What are the key properties of [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol?
[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol has a molecular weight of 320.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 101413519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).