6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde

C21H24N2OS — CID 82036030

IUPAC6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
SMILESCc1ccc(-c2nc3sc4c(n3c2C=O)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C21H24N2OS/c1-13-5-7-14(8-6-13)19-17(12-24)23-16-10-9-15(21(2,3)4)11-18(16)25-20(23)22-19/h5-8,12,15H,9-11H2,1-4H3
InChIKeyMGECSJAJBDFOCT-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.33
Rot. Bonds2

About 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde

6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde (PubChem CID 82036030) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde.

Molecular Properties

Compound Name6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
PubChem CID82036030
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
SMILESCc1ccc(-c2nc3sc4c(n3c2C=O)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C21H24N2OS/c1-13-5-7-14(8-6-13)19-17(12-24)23-16-10-9-15(21(2,3)4)11-18(16)25-20(23)22-19/h5-8,12,15H,9-11H2,1-4H3
InChIKeyMGECSJAJBDFOCT-UHFFFAOYSA-N
XLogP5.33
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The IUPAC name of 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde (CID 82036030) is 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde.
What is the SMILES notation for 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The canonical SMILES for 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde is Cc1ccc(-c2nc3sc4c(n3c2C=O)CCC(C(C)(C)C)C4)cc1.
What is the InChIKey of 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
The InChIKey is MGECSJAJBDFOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-13-5-7-14(8-6-13)19-17(12-24)23-16-10-9-15(21(2,3)4)11-18(16)25-20(23)22-19/h5-8,12,15H,9-11H2,1-4H3.
What are the key properties of 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde?
6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde has a molecular weight of 352.50 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde is sourced from PubChem (CID 82036030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).