2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde

C23H17N5O2S — CID 87381246

About 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde

2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde (PubChem CID 87381246) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde
• PubChem CID: 87381246
• Molecular Formula: C23H17N5O2S
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.11
• IUPAC Name: 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde
• SMILES: O=CCn1ccc(-c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1
• InChI: InChI=1S/C23H17N5O2S/c29-14-13-28-12-9-16(15-28)21-22(25-11-10-24-21)30-18-7-5-17(6-8-18)26-23-27-19-3-1-2-4-20(19)31-23/h1-12,14-15H,13H2,(H,26,27)
• InChIKey: RUMSNJIKUZDGPR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde?

The IUPAC name of 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde (CID 87381246) is 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde?

The canonical SMILES for 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde is O=CCn1ccc(-c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1.

What is the InChIKey of 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde?

The InChIKey is RUMSNJIKUZDGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c29-14-13-28-12-9-16(15-28)21-22(25-11-10-24-21)30-18-7-5-17(6-8-18)26-23-27-19-3-1-2-4-20(19)31-23/h1-12,14-15H,13H2,(H,26,27).

What are the key properties of 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde?

2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde has a molecular weight of 427.49 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrol-1-yl]acetaldehyde is sourced from PubChem (CID 87381246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).