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

C24H24N2O6S2 — CID 123218310

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

[2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123218310) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is [2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123218310
• Molecular Formula: C24H24N2O6S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.11
• IUPAC Name: [2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(S(C)(=O)=O)cc4s3)c2C2CCCCC2)o1
• InChI: InChI=1S/C24H24N2O6S2/c1-13-8-11-17(32-13)21(27)19-20(14-6-4-3-5-7-14)26(23(29)22(19)28)24-25-16-10-9-15(34(2,30)31)12-18(16)33-24/h8-12,14,28-29H,3-7H2,1-2H3
• InChIKey: XPTBXLSEFLSEFD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123218310) is [2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(S(C)(=O)=O)cc4s3)c2C2CCCCC2)o1.

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

The InChIKey is XPTBXLSEFLSEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c1-13-8-11-17(32-13)21(27)19-20(14-6-4-3-5-7-14)26(23(29)22(19)28)24-25-16-10-9-15(34(2,30)31)12-18(16)33-24/h8-12,14,28-29H,3-7H2,1-2H3.

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

[2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 500.60 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclohexyl-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123218310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).