3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C28H30N4O3S2 — CID 23731648

About 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 23731648) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23731648
• Molecular Formula: C28H30N4O3S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.18
• IUPAC Name: 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: Cc1ccc(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N=CC2CC3C=CC2C3)cc1
• InChI: InChI=1S/C28H30N4O3S2/c1-20-2-5-22(6-3-20)27-19-36-28(32(27)29-18-24-17-21-4-7-23(24)16-21)30-25-8-10-26(11-9-25)37(33,34)31-12-14-35-15-13-31/h2-11,18-19,21,23-24H,12-17H2,1H3/b29-18?,30-28-
• InChIKey: ZNTOYRISLWARJT-DNAPFHOSSA-N
• XLogP: 4.82
• TPSA: 76.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 23731648) is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is Cc1ccc(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N=CC2CC3C=CC2C3)cc1.

What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The InChIKey is ZNTOYRISLWARJT-DNAPFHOSSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-20-2-5-22(6-3-20)27-19-36-28(32(27)29-18-24-17-21-4-7-23(24)16-21)30-25-8-10-26(11-9-25)37(33,34)31-12-14-35-15-13-31/h2-11,18-19,21,23-24H,12-17H2,1H3/b29-18?,30-28-.

What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 534.71 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23731648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).