[4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C24H18N2O4S — CID 123361910

About [4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123361910) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is [4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123361910
• Molecular Formula: C24H18N2O4S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.10
• IUPAC Name: [4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccccc3)sc2c1
• InChI: InChI=1S/C24H18N2O4S/c1-13-8-10-16-18(12-13)31-24(25-16)26-20(15-6-4-3-5-7-15)19(22(28)23(26)29)21(27)17-11-9-14(2)30-17/h3-12,28-29H,1-2H3
• InChIKey: JJBGHAJDUDCQIU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123361910) is [4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc2nc(-n3c(O)c(O)c(C(=O)c4ccc(C)o4)c3-c3ccccc3)sc2c1.

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

The InChIKey is JJBGHAJDUDCQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-13-8-10-16-18(12-13)31-24(25-16)26-20(15-6-4-3-5-7-15)19(22(28)23(26)29)21(27)17-11-9-14(2)30-17/h3-12,28-29H,1-2H3.

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

[4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 430.49 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123361910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).