4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C28H24N4O4S2 — CID 23851500

About 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 23851500) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23851500
• Molecular Formula: C28H24N4O4S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.12
• IUPAC Name: 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: O=S(=O)(c1ccc(/N=c2\scc(-c3cc4ccccc4o3)n2N=Cc2ccccc2)cc1)N1CCOCC1
• InChI: InChI=1S/C28H24N4O4S2/c33-38(34,31-14-16-35-17-15-31)24-12-10-23(11-13-24)30-28-32(29-19-21-6-2-1-3-7-21)25(20-37-28)27-18-22-8-4-5-9-26(22)36-27/h1-13,18-20H,14-17H2/b29-19?,30-28-
• InChIKey: VUXQZKKUTAWRFI-RPGJXRFVSA-N
• XLogP: 5.10
• TPSA: 89.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 23851500) is 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1ccc(/N=c2\scc(-c3cc4ccccc4o3)n2N=Cc2ccccc2)cc1)N1CCOCC1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The InChIKey is VUXQZKKUTAWRFI-RPGJXRFVSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c33-38(34,31-14-16-35-17-15-31)24-12-10-23(11-13-24)30-28-32(29-19-21-6-2-1-3-7-21)25(20-37-28)27-18-22-8-4-5-9-26(22)36-27/h1-13,18-20H,14-17H2/b29-19?,30-28-.

What are the key properties of 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 544.66 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23851500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).