3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C27H23BrN4O5S2 — CID 23854309

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 23854309) has the molecular formula C27H23BrN4O5S2 and a molecular weight of 627.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23854309
• Molecular Formula: C27H23BrN4O5S2
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.03
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: O=S(=O)(c1ccc(/N=c2\scc(-c3cccc(Br)c3)n2N=Cc2ccc3c(c2)OCO3)cc1)N1CCOCC1
• InChI: InChI=1S/C27H23BrN4O5S2/c28-21-3-1-2-20(15-21)24-17-38-27(32(24)29-16-19-4-9-25-26(14-19)37-18-36-25)30-22-5-7-23(8-6-22)39(33,34)31-10-12-35-13-11-31/h1-9,14-17H,10-13,18H2/b29-16?,30-27-
• InChIKey: GUHYSLGYZKXPRA-GTUFNBTISA-N
• XLogP: 4.84
• TPSA: 94.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 23854309) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1ccc(/N=c2\scc(-c3cccc(Br)c3)n2N=Cc2ccc3c(c2)OCO3)cc1)N1CCOCC1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The InChIKey is GUHYSLGYZKXPRA-GTUFNBTISA-N. The full InChI is InChI=1S/C27H23BrN4O5S2/c28-21-3-1-2-20(15-21)24-17-38-27(32(24)29-16-19-4-9-25-26(14-19)37-18-36-25)30-22-5-7-23(8-6-22)39(33,34)31-10-12-35-13-11-31/h1-9,14-17H,10-13,18H2/b29-16?,30-27-.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?

3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 627.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23854309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).