4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole

C11H14BrNS — CID 88571567

IUPAC4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole
SMILESC=C(/C=C\C(Br)=C/C)C1N=CSC1C
InChIInChI=1S/C11H14BrNS/c1-4-10(12)6-5-8(2)11-9(3)14-7-13-11/h4-7,9,11H,2H2,1,3H3/b6-5-,10-4+
InChIKeyNEZQBRUPYVYZBN-QYONPMAVSA-N
MW272.21 g/mol
LogP3.93
Rot. Bonds3

About 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole

4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole (PubChem CID 88571567) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole
PubChem CID88571567
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole
SMILESC=C(/C=C\C(Br)=C/C)C1N=CSC1C
InChIInChI=1S/C11H14BrNS/c1-4-10(12)6-5-8(2)11-9(3)14-7-13-11/h4-7,9,11H,2H2,1,3H3/b6-5-,10-4+
InChIKeyNEZQBRUPYVYZBN-QYONPMAVSA-N
XLogP3.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.93
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-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole (CID 88571567) is 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole is C=C(/C=C\C(Br)=C/C)C1N=CSC1C.
What is the InChIKey of 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole?
The InChIKey is NEZQBRUPYVYZBN-QYONPMAVSA-N. The full InChI is InChI=1S/C11H14BrNS/c1-4-10(12)6-5-8(2)11-9(3)14-7-13-11/h4-7,9,11H,2H2,1,3H3/b6-5-,10-4+.
What are the key properties of 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole?
4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole has a molecular weight of 272.21 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]-5-methyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 88571567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).