2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane

C15H16BrNOS — CID 144794180

IUPAC2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane
SMILESCC.CO/C(=C/c1cnc(Br)s1)C1=CC=CC=C=C1
InChIInChI=1S/C13H10BrNOS.C2H6/c1-16-12(8-11-9-15-13(14)17-11)10-6-4-2-3-5-7-10;1-2/h2-4,6-9H,1H3;1-2H3/b12-8+;
InChIKeyUWDUBYMYQRCJKG-MXZHIVQLSA-N
MW338.27 g/mol
LogP5.13
Rot. Bonds3

About 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane

2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane (PubChem CID 144794180) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane.

Molecular Properties

Compound Name2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane
PubChem CID144794180
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane
SMILESCC.CO/C(=C/c1cnc(Br)s1)C1=CC=CC=C=C1
InChIInChI=1S/C13H10BrNOS.C2H6/c1-16-12(8-11-9-15-13(14)17-11)10-6-4-2-3-5-7-10;1-2/h2-4,6-9H,1H3;1-2H3/b12-8+;
InChIKeyUWDUBYMYQRCJKG-MXZHIVQLSA-N
XLogP5.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.27
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane?
The IUPAC name of 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane (CID 144794180) is 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane.
What is the SMILES notation for 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane?
The canonical SMILES for 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane is CC.CO/C(=C/c1cnc(Br)s1)C1=CC=CC=C=C1.
What is the InChIKey of 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane?
The InChIKey is UWDUBYMYQRCJKG-MXZHIVQLSA-N. The full InChI is InChI=1S/C13H10BrNOS.C2H6/c1-16-12(8-11-9-15-13(14)17-11)10-6-4-2-3-5-7-10;1-2/h2-4,6-9H,1H3;1-2H3/b12-8+;.
What are the key properties of 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane?
2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane has a molecular weight of 338.27 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane is sourced from PubChem (CID 144794180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).