N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide

C25H24ClN5O2S — CID 171474949

About N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide

N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 171474949) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 171474949
• Molecular Formula: C25H24ClN5O2S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.13
• IUPAC Name: N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)CC=CC(=O)Nc1ccc2nc(Nc3cc(Cl)ccc3OCc3ccccn3)sc2c1
• InChI: InChI=1S/C25H24ClN5O2S/c1-31(2)13-5-7-24(32)28-18-9-10-20-23(15-18)34-25(29-20)30-21-14-17(26)8-11-22(21)33-16-19-6-3-4-12-27-19/h3-12,14-15H,13,16H2,1-2H3,(H,28,32)(H,29,30)
• InChIKey: ZTPILXZOIYOEJD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide (CID 171474949) is N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1ccc2nc(Nc3cc(Cl)ccc3OCc3ccccn3)sc2c1.

What is the InChIKey of N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is ZTPILXZOIYOEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-31(2)13-5-7-24(32)28-18-9-10-20-23(15-18)34-25(29-20)30-21-14-17(26)8-11-22(21)33-16-19-6-3-4-12-27-19/h3-12,14-15H,13,16H2,1-2H3,(H,28,32)(H,29,30).

What are the key properties of N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide?

N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 494.02 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-chloro-2-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 171474949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).