4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione

C10H11NOS — CID 155236407

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione
SMILESC=C/C(=C\C=C/C)c1coc(=S)[nH]1
InChIInChI=1S/C10H11NOS/c1-3-5-6-8(4-2)9-7-12-10(13)11-9/h3-7H,2H2,1H3,(H,11,13)/b5-3-,8-6+
InChIKeyCDZQPPPWGFYJOC-CUKJDEOPSA-N
MW193.27 g/mol
LogP3.48
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione

4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione (PubChem CID 155236407) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione
PubChem CID155236407
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione
SMILESC=C/C(=C\C=C/C)c1coc(=S)[nH]1
InChIInChI=1S/C10H11NOS/c1-3-5-6-8(4-2)9-7-12-10(13)11-9/h3-7H,2H2,1H3,(H,11,13)/b5-3-,8-6+
InChIKeyCDZQPPPWGFYJOC-CUKJDEOPSA-N
XLogP3.48
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
3-ethyl-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]furo[3,2-b]pyridine
CID 144953340
(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
CID 142874758
ethane;9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-10-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anthracene
CID 143808734
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-thiazole
CID 143468750
methyl 6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 156715206
5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
CID 144761623
2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one
CID 145204602
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole
CID 143282225
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylpyridin-3-ol
CID 89130139

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione (CID 155236407) is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione is C=C/C(=C\C=C/C)c1coc(=S)[nH]1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione?
The InChIKey is CDZQPPPWGFYJOC-CUKJDEOPSA-N. The full InChI is InChI=1S/C10H11NOS/c1-3-5-6-8(4-2)9-7-12-10(13)11-9/h3-7H,2H2,1H3,(H,11,13)/b5-3-,8-6+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione?
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione has a molecular weight of 193.27 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 155236407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).