3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C28H29N3O4S2 — CID 1017711

About 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 1017711) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 1017711
• Molecular Formula: C28H29N3O4S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.16
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(Cn2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs/c2=N\c2cccc(C)c2)cc1
• InChI: InChI=1S/C28H29N3O4S2/c1-21-4-3-5-24(18-21)29-28-31(19-22-6-10-25(34-2)11-7-22)27(20-36-28)23-8-12-26(13-9-23)37(32,33)30-14-16-35-17-15-30/h3-13,18,20H,14-17,19H2,1-2H3/b29-28-
• InChIKey: RMJCQRBIVBHQKO-ZIADKAODSA-N
• XLogP: 4.84
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 1017711) is 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is COc1ccc(Cn2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs/c2=N\c2cccc(C)c2)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The InChIKey is RMJCQRBIVBHQKO-ZIADKAODSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-21-4-3-5-24(18-21)29-28-31(19-22-6-10-25(34-2)11-7-22)27(20-36-28)23-8-12-26(13-9-23)37(32,33)30-14-16-35-17-15-30/h3-13,18,20H,14-17,19H2,1-2H3/b29-28-.

What are the key properties of 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 535.69 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 1017711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).