2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde

C20H21NOS — CID 129273315

IUPAC2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde
SMILESCc1cc2nc(CC(C)C)sc2c(-c2ccccc2)c1CC=O
InChIInChI=1S/C20H21NOS/c1-13(2)11-18-21-17-12-14(3)16(9-10-22)19(20(17)23-18)15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3
InChIKeyVYINBNCAYYTZOK-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.21
Rot. Bonds5

About 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde

2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde (PubChem CID 129273315) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde
PubChem CID129273315
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde
SMILESCc1cc2nc(CC(C)C)sc2c(-c2ccccc2)c1CC=O
InChIInChI=1S/C20H21NOS/c1-13(2)11-18-21-17-12-14(3)16(9-10-22)19(20(17)23-18)15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3
InChIKeyVYINBNCAYYTZOK-UHFFFAOYSA-N
XLogP5.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde?
The IUPAC name of 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde (CID 129273315) is 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde.
What is the SMILES notation for 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde?
The canonical SMILES for 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde is Cc1cc2nc(CC(C)C)sc2c(-c2ccccc2)c1CC=O.
What is the InChIKey of 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde?
The InChIKey is VYINBNCAYYTZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-13(2)11-18-21-17-12-14(3)16(9-10-22)19(20(17)23-18)15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3.
What are the key properties of 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde?
2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde has a molecular weight of 323.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde is sourced from PubChem (CID 129273315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).