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

C25H27N3O5S2 — CID 4003578

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

4-(1-benzofuran-2-yl)-3-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 4003578) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-3-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 4003578
• Molecular Formula: C25H27N3O5S2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.14
• IUPAC Name: 4-(1-benzofuran-2-yl)-3-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: COCC(C)n1c(-c2cc3ccccc3o2)cs/c1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C25H27N3O5S2/c1-18(16-31-2)28-22(24-15-19-5-3-4-6-23(19)33-24)17-34-25(28)26-20-7-9-21(10-8-20)35(29,30)27-11-13-32-14-12-27/h3-10,15,17-18H,11-14,16H2,1-2H3/b26-25-
• InChIKey: RFUPXOMSGZTPOJ-QPLCGJKRSA-N
• XLogP: 4.42
• TPSA: 86.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(1-benzofuran-2-yl)-3-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 4003578) is 4-(1-benzofuran-2-yl)-3-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(1-benzofuran-2-yl)-3-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is COCC(C)n1c(-c2cc3ccccc3o2)cs/c1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1.

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

The InChIKey is RFUPXOMSGZTPOJ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-18(16-31-2)28-22(24-15-19-5-3-4-6-23(19)33-24)17-34-25(28)26-20-7-9-21(10-8-20)35(29,30)27-11-13-32-14-12-27/h3-10,15,17-18H,11-14,16H2,1-2H3/b26-25-.

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

4-(1-benzofuran-2-yl)-3-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 513.64 g/mol, XLogP of 4.42, 7 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-(1-methoxypropan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4003578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).