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

C21H13ClN2O4S2 — CID 123987085

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

[1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123987085) has the molecular formula C21H13ClN2O4S2 and a molecular weight of 456.93 g/mol. Its IUPAC name is [1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123987085
• Molecular Formula: C21H13ClN2O4S2
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.00
• IUPAC Name: [1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4c(Cl)cccc4s3)c2-c2ccsc2)o1
• InChI: InChI=1S/C21H13ClN2O4S2/c1-10-5-6-13(28-10)18(25)15-17(11-7-8-29-9-11)24(20(27)19(15)26)21-23-16-12(22)3-2-4-14(16)30-21/h2-9,26-27H,1H3
• InChIKey: PZQAJFPIWIRGJU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123987085) is [1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4c(Cl)cccc4s3)c2-c2ccsc2)o1.

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

The InChIKey is PZQAJFPIWIRGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O4S2/c1-10-5-6-13(28-10)18(25)15-17(11-7-8-29-9-11)24(20(27)19(15)26)21-23-16-12(22)3-2-4-14(16)30-21/h2-9,26-27H,1H3.

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

[1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 456.93 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-thiophen-3-ylpyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123987085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).