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

C12H16BrNS — CID 71472970

IUPAC4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole
SMILESCC(C)/C=C/C=C/[C@H](C)c1nc(Br)cs1
InChIInChI=1S/C12H16BrNS/c1-9(2)6-4-5-7-10(3)12-14-11(13)8-15-12/h4-10H,1-3H3/b6-4+,7-5+/t10-/m0/s1
InChIKeyKEUIVXIUTNHIMU-RFPIMEFYSA-N
MW286.24 g/mol
LogP4.78
Rot. Bonds4

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

4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole (PubChem CID 71472970) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole
PubChem CID71472970
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole
SMILESCC(C)/C=C/C=C/[C@H](C)c1nc(Br)cs1
InChIInChI=1S/C12H16BrNS/c1-9(2)6-4-5-7-10(3)12-14-11(13)8-15-12/h4-10H,1-3H3/b6-4+,7-5+/t10-/m0/s1
InChIKeyKEUIVXIUTNHIMU-RFPIMEFYSA-N
XLogP4.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole?
The IUPAC name of 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole (CID 71472970) is 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole?
The canonical SMILES for 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole is CC(C)/C=C/C=C/[C@H](C)c1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole?
The InChIKey is KEUIVXIUTNHIMU-RFPIMEFYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-9(2)6-4-5-7-10(3)12-14-11(13)8-15-12/h4-10H,1-3H3/b6-4+,7-5+/t10-/m0/s1.
What are the key properties of 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole?
4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole has a molecular weight of 286.24 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazole is sourced from PubChem (CID 71472970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).