4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane

C24H28ClNOS — CID 143018998

IUPAC4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane
SMILESCCCCCCCC.O=Cc1nc(-c2ccccc2Cl)c(-c2ccccc2)s1
InChIInChI=1S/C16H10ClNOS.C8H18/c17-13-9-5-4-8-12(13)15-16(20-14(10-19)18-15)11-6-2-1-3-7-11;1-3-5-7-8-6-4-2/h1-10H;3-8H2,1-2H3
InChIKeyLVDHEHIXEBCGTQ-UHFFFAOYSA-N
MW414.01 g/mol
LogP8.31
Rot. Bonds8

About 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane

4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane (PubChem CID 143018998) has the molecular formula C24H28ClNOS and a molecular weight of 414.01 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane
PubChem CID143018998
Molecular FormulaC24H28ClNOS
Molecular Weight414.01 g/mol
Exact Mass413.16
IUPAC Name4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane
SMILESCCCCCCCC.O=Cc1nc(-c2ccccc2Cl)c(-c2ccccc2)s1
InChIInChI=1S/C16H10ClNOS.C8H18/c17-13-9-5-4-8-12(13)15-16(20-14(10-19)18-15)11-6-2-1-3-7-11;1-3-5-7-8-6-4-2/h1-10H;3-8H2,1-2H3
InChIKeyLVDHEHIXEBCGTQ-UHFFFAOYSA-N
XLogP8.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.01
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane?
The IUPAC name of 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane (CID 143018998) is 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane.
What is the SMILES notation for 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane?
The canonical SMILES for 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane is CCCCCCCC.O=Cc1nc(-c2ccccc2Cl)c(-c2ccccc2)s1.
What is the InChIKey of 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane?
The InChIKey is LVDHEHIXEBCGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNOS.C8H18/c17-13-9-5-4-8-12(13)15-16(20-14(10-19)18-15)11-6-2-1-3-7-11;1-3-5-7-8-6-4-2/h1-10H;3-8H2,1-2H3.
What are the key properties of 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane?
4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane has a molecular weight of 414.01 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-phenyl-1,3-thiazole-2-carbaldehyde;octane is sourced from PubChem (CID 143018998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).