2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine

C20H20BrClN2OS — CID 143018423

IUPAC2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1ncc(Cc2ccccc2Cl)s1.O=CC(Br)C1=CC=CC=CC1
InChIInChI=1S/C11H11ClN2S.C9H9BrO/c1-13-11-14-7-9(15-11)6-8-4-2-3-5-10(8)12;10-9(7-11)8-5-3-1-2-4-6-8/h2-5,7H,6H2,1H3,(H,13,14);1-5,7,9H,6H2
InChIKeyIPQRZJFNMCCEDT-UHFFFAOYSA-N
MW451.82 g/mol
LogP5.82
Rot. Bonds5

About 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine

2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 143018423) has the molecular formula C20H20BrClN2OS and a molecular weight of 451.82 g/mol. Its IUPAC name is 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
PubChem CID143018423
Molecular FormulaC20H20BrClN2OS
Molecular Weight451.82 g/mol
Exact Mass450.02
IUPAC Name2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1ncc(Cc2ccccc2Cl)s1.O=CC(Br)C1=CC=CC=CC1
InChIInChI=1S/C11H11ClN2S.C9H9BrO/c1-13-11-14-7-9(15-11)6-8-4-2-3-5-10(8)12;10-9(7-11)8-5-3-1-2-4-6-8/h2-5,7H,6H2,1H3,(H,13,14);1-5,7,9H,6H2
InChIKeyIPQRZJFNMCCEDT-UHFFFAOYSA-N
XLogP5.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.82
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine (CID 143018423) is 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine is CNc1ncc(Cc2ccccc2Cl)s1.O=CC(Br)C1=CC=CC=CC1.
What is the InChIKey of 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is IPQRZJFNMCCEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S.C9H9BrO/c1-13-11-14-7-9(15-11)6-8-4-2-3-5-10(8)12;10-9(7-11)8-5-3-1-2-4-6-8/h2-5,7H,6H2,1H3,(H,13,14);1-5,7,9H,6H2.
What are the key properties of 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine?
2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 451.82 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-cyclohepta-1,3,5-trien-1-ylacetaldehyde;5-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 143018423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).