[2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C25H20N2O7S — CID 123678171

About [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123678171) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123678171
• Molecular Formula: C25H20N2O7S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.10
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: CCOc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(O)c(O)c3)sc2c1
• InChI: InChI=1S/C25H20N2O7S/c1-3-33-14-6-7-15-19(11-14)35-25(26-15)27-21(13-5-8-16(28)17(29)10-13)20(23(31)24(27)32)22(30)18-9-4-12(2)34-18/h4-11,28-29,31-32H,3H2,1-2H3
• InChIKey: KGUWROVXLYDMFE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 138.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The IUPAC name of [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123678171) is [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The canonical SMILES for [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is CCOc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(O)c(O)c3)sc2c1.

What is the InChIKey of [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The InChIKey is KGUWROVXLYDMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-3-33-14-6-7-15-19(11-14)35-25(26-15)27-21(13-5-8-16(28)17(29)10-13)20(23(31)24(27)32)22(30)18-9-4-12(2)34-18/h4-11,28-29,31-32H,3H2,1-2H3.

What are the key properties of [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

[2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 492.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydroxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123678171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).