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

C13H10BrNOS — CID 144794181

IUPAC2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole
SMILESCO/C(=C/c1cnc(Br)s1)C1=CC=CC=C=C1
InChIInChI=1S/C13H10BrNOS/c1-16-12(8-11-9-15-13(14)17-11)10-6-4-2-3-5-7-10/h2-4,6-9H,1H3/b12-8+
InChIKeyCIZHYGLHBGFJHV-XYOKQWHBSA-N
MW308.20 g/mol
LogP4.10
Rot. Bonds3

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

2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole (PubChem CID 144794181) has the molecular formula C13H10BrNOS and a molecular weight of 308.20 g/mol. Its IUPAC name is 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole
PubChem CID144794181
Molecular FormulaC13H10BrNOS
Molecular Weight308.20 g/mol
Exact Mass306.97
IUPAC Name2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole
SMILESCO/C(=C/c1cnc(Br)s1)C1=CC=CC=C=C1
InChIInChI=1S/C13H10BrNOS/c1-16-12(8-11-9-15-13(14)17-11)10-6-4-2-3-5-7-10/h2-4,6-9H,1H3/b12-8+
InChIKeyCIZHYGLHBGFJHV-XYOKQWHBSA-N
XLogP4.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 54.10
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?
The IUPAC name of 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole (CID 144794181) is 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole.
What is the SMILES notation for 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole?
The canonical SMILES for 2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole is 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?
The InChIKey is CIZHYGLHBGFJHV-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H10BrNOS/c1-16-12(8-11-9-15-13(14)17-11)10-6-4-2-3-5-7-10/h2-4,6-9H,1H3/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?
2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole has a molecular weight of 308.20 g/mol, XLogP of 4.10, 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 is sourced from PubChem (CID 144794181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).