3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one

C26H15ClN4O7S — CID 108724962

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108724962) has the molecular formula C26H15ClN4O7S and a molecular weight of 562.95 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
• PubChem CID: 108724962
• Molecular Formula: C26H15ClN4O7S
• Molecular Weight: 562.95 g/mol
• Exact Mass: 562.03
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc([N+](=O)[O-])cc5s4)C3c3cccnc3)oc12
• InChI: InChI=1S/C26H15ClN4O7S/c1-37-18-9-14(27)7-13-8-17(38-24(13)18)22(32)20-21(12-3-2-6-28-11-12)30(25(34)23(20)33)26-29-16-5-4-15(31(35)36)10-19(16)39-26/h2-11,21,33H,1H3
• InChIKey: NGQLYVSSOIAYFM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 148.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.95
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108724962) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc([N+](=O)[O-])cc5s4)C3c3cccnc3)oc12.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one?

The InChIKey is NGQLYVSSOIAYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClN4O7S/c1-37-18-9-14(27)7-13-8-17(38-24(13)18)22(32)20-21(12-3-2-6-28-11-12)30(25(34)23(20)33)26-29-16-5-4-15(31(35)36)10-19(16)39-26/h2-11,21,33H,1H3.

What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one?

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 562.95 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108724962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).