3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine

C28H24N6O5S2 — CID 135814478

About 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine

3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 135814478) has the molecular formula C28H24N6O5S2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 135814478
• Molecular Formula: C28H24N6O5S2
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.12
• IUPAC Name: 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N=Cc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C28H24N6O5S2/c35-34(36)23-5-3-4-20(16-23)27-19-40-28(33(27)30-18-21-17-29-26-7-2-1-6-25(21)26)31-22-8-10-24(11-9-22)41(37,38)32-12-14-39-15-13-32/h1-11,16-19,29H,12-15H2/b30-18?,31-28-
• InChIKey: XAZLXILXJYVUPN-DLJXSQCTSA-N
• XLogP: 4.74
• TPSA: 135.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine (CID 135814478) is 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N=Cc2c[nH]c3ccccc23)c1.

What is the InChIKey of 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is XAZLXILXJYVUPN-DLJXSQCTSA-N. The full InChI is InChI=1S/C28H24N6O5S2/c35-34(36)23-5-3-4-20(16-23)27-19-40-28(33(27)30-18-21-17-29-26-7-2-1-6-25(21)26)31-22-8-10-24(11-9-22)41(37,38)32-12-14-39-15-13-32/h1-11,16-19,29H,12-15H2/b30-18?,31-28-.

What are the key properties of 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?

3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 588.67 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 135814478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).