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

C25H20N2O7S2 — CID 123337786

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

[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123337786) has the molecular formula C25H20N2O7S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123337786
• Molecular Formula: C25H20N2O7S2
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.07
• IUPAC Name: [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: COc1ccc(-c2c(C(=O)c3ccc(C)o3)c(O)c(O)n2-c2nc3ccc(S(C)(=O)=O)cc3s2)cc1
• InChI: InChI=1S/C25H20N2O7S2/c1-13-4-11-18(34-13)22(28)20-21(14-5-7-15(33-2)8-6-14)27(24(30)23(20)29)25-26-17-10-9-16(36(3,31)32)12-19(17)35-25/h4-12,29-30H,1-3H3
• InChIKey: GWXDMMGOHBFFAX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123337786) is [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is COc1ccc(-c2c(C(=O)c3ccc(C)o3)c(O)c(O)n2-c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.

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

The InChIKey is GWXDMMGOHBFFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S2/c1-13-4-11-18(34-13)22(28)20-21(14-5-7-15(33-2)8-6-14)27(24(30)23(20)29)25-26-17-10-9-16(36(3,31)32)12-19(17)35-25/h4-12,29-30H,1-3H3.

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

[4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 524.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-(4-methoxyphenyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123337786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).