3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C26H23N3O5S2 — CID 3962805

About 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide

3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 3962805) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 3962805
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc2ccc(Oc3ccccc3)cc2s1
• InChI: InChI=1S/C26H23N3O5S2/c30-25(13-8-19-6-10-22(11-7-19)36(31,32)29-14-16-33-17-15-29)28-26-27-23-12-9-21(18-24(23)35-26)34-20-4-2-1-3-5-20/h1-13,18H,14-17H2,(H,27,28,30)
• InChIKey: BIBKAKHFFRIOIG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
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 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 3962805) is 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc2ccc(Oc3ccccc3)cc2s1.

What is the InChIKey of 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is BIBKAKHFFRIOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c30-25(13-8-19-6-10-22(11-7-19)36(31,32)29-14-16-33-17-15-29)28-26-27-23-12-9-21(18-24(23)35-26)34-20-4-2-1-3-5-20/h1-13,18H,14-17H2,(H,27,28,30).

What are the key properties of 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide?

3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 521.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-morpholin-4-ylsulfonylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 3962805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).