6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde

C32H28N4OS — CID 170569677

About 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde

6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde (PubChem CID 170569677) has the molecular formula C32H28N4OS and a molecular weight of 516.67 g/mol. Its IUPAC name is 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde
• PubChem CID: 170569677
• Molecular Formula: C32H28N4OS
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.20
• IUPAC Name: 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde
• SMILES: C=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cccc(C)c3C)c(C=O)n1)CC2
• InChI: InChI=1S/C32H28N4OS/c1-20-8-6-10-24(21(20)2)26-14-15-31(34-29(26)19-37)36-17-16-23-9-7-11-25(27(23)18-36)22(3)33-32-35-28-12-4-5-13-30(28)38-32/h4-15,19H,3,16-18H2,1-2H3,(H,33,35)
• InChIKey: SNYYPOYCTFTYJL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde?

The IUPAC name of 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde (CID 170569677) is 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde.

What is the SMILES notation for 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde?

The canonical SMILES for 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde is C=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cccc(C)c3C)c(C=O)n1)CC2.

What is the InChIKey of 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde?

The InChIKey is SNYYPOYCTFTYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4OS/c1-20-8-6-10-24(21(20)2)26-14-15-31(34-29(26)19-37)36-17-16-23-9-7-11-25(27(23)18-36)22(3)33-32-35-28-12-4-5-13-30(28)38-32/h4-15,19H,3,16-18H2,1-2H3,(H,33,35).

What are the key properties of 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde?

6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde has a molecular weight of 516.67 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethylphenyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 170569677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).