5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C29H20ClN3O3S — CID 138687404

About 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138687404) has the molecular formula C29H20ClN3O3S and a molecular weight of 526.02 g/mol. Its IUPAC name is 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138687404
• Molecular Formula: C29H20ClN3O3S
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.09
• IUPAC Name: 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccc2ncsc2c1
• InChI: InChI=1S/C29H20ClN3O3S/c1-18-22(3-2-4-24(18)21-5-6-26-29(9-21)37-17-33-26)16-36-28-10-27(23(14-34)8-25(28)30)35-15-20-7-19(11-31)12-32-13-20/h2-10,12-14,17H,15-16H2,1H3
• InChIKey: PXGISQNEDUAYHL-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 85.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 138687404) is 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccc2ncsc2c1.

What is the InChIKey of 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is PXGISQNEDUAYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O3S/c1-18-22(3-2-4-24(18)21-5-6-26-29(9-21)37-17-33-26)16-36-28-10-27(23(14-34)8-25(28)30)35-15-20-7-19(11-31)12-32-13-20/h2-10,12-14,17H,15-16H2,1H3.

What are the key properties of 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 526.02 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138687404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).