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

C22H15ClN2O5S — CID 123198448

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

[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123198448) has the molecular formula C22H15ClN2O5S and a molecular weight of 454.89 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123198448
• Molecular Formula: C22H15ClN2O5S
• Molecular Weight: 454.89 g/mol
• Exact Mass: 454.04
• IUPAC Name: [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc(C)o2)o1
• InChI: InChI=1S/C22H15ClN2O5S/c1-10-3-7-14(29-10)18-17(19(26)15-8-4-11(2)30-15)20(27)21(28)25(18)22-24-13-6-5-12(23)9-16(13)31-22/h3-9,27-28H,1-2H3
• InChIKey: CUFBEAPRPXBKTM-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.89
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123198448) is [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc(C)o2)o1.

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

The InChIKey is CUFBEAPRPXBKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O5S/c1-10-3-7-14(29-10)18-17(19(26)15-8-4-11(2)30-15)20(27)21(28)25(18)22-24-13-6-5-12(23)9-16(13)31-22/h3-9,27-28H,1-2H3.

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

[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 454.89 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123198448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).