(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C27H20N4O7S — CID 135493450

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 135493450) has the molecular formula C27H20N4O7S and a molecular weight of 544.55 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
• PubChem CID: 135493450
• Molecular Formula: C27H20N4O7S
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.11
• IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
• SMILES: [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
• InChI: InChI=1S/C27H20N4O7S/c28-25-23(26-29-20-6-1-2-7-22(20)39-26)21(32)11-30(25)18-5-3-4-15(8-18)27(33)37-13-17-10-19(31(34)35)9-16-12-36-14-38-24(16)17/h1-10,28,32H,11-14H2/b28-25-
• InChIKey: BUWLGBJEAHYFBX-FVDSYPCUSA-N
• XLogP: 5.19
• TPSA: 148.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?

The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 135493450) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?

The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1.

What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?

The InChIKey is BUWLGBJEAHYFBX-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H20N4O7S/c28-25-23(26-29-20-6-1-2-7-22(20)39-26)21(32)11-30(25)18-5-3-4-15(8-18)27(33)37-13-17-10-19(31(34)35)9-16-12-36-14-38-24(16)17/h1-10,28,32H,11-14H2/b28-25-.

What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 544.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 135493450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).