[4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C25H20N2O7S — CID 123831223

About [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123831223) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123831223
• Molecular Formula: C25H20N2O7S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.10
• IUPAC Name: [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: COc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(OC)c(O)c3)sc2c1
• InChI: InChI=1S/C25H20N2O7S/c1-12-4-8-18(34-12)22(29)20-21(13-5-9-17(33-3)16(28)10-13)27(24(31)23(20)30)25-26-15-7-6-14(32-2)11-19(15)35-25/h4-11,28,30-31H,1-3H3
• InChIKey: XXYBBKGLBJKIFX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• 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	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The IUPAC name of [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123831223) is [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

What is the SMILES notation for [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The canonical SMILES for [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is COc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccc(OC)c(O)c3)sc2c1.

What is the InChIKey of [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

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

What are the key properties of [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

[4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 492.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123831223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).