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

C24H14ClN3O4S — CID 123684214

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

4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile (PubChem CID 123684214) has the molecular formula C24H14ClN3O4S and a molecular weight of 475.91 g/mol. Its IUPAC name is 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile
• PubChem CID: 123684214
• Molecular Formula: C24H14ClN3O4S
• Molecular Weight: 475.91 g/mol
• Exact Mass: 475.04
• IUPAC Name: 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc(C#N)cc2)o1
• InChI: InChI=1S/C24H14ClN3O4S/c1-12-2-9-17(32-12)21(29)19-20(14-5-3-13(11-26)4-6-14)28(23(31)22(19)30)24-27-16-8-7-15(25)10-18(16)33-24/h2-10,30-31H,1H3
• InChIKey: FKAZKZLLXXEUOY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 112.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.91
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile (CID 123684214) is 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile.

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

The canonical SMILES for 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccc(C#N)cc2)o1.

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

The InChIKey is FKAZKZLLXXEUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClN3O4S/c1-12-2-9-17(32-12)21(29)19-20(14-5-3-13(11-26)4-6-14)28(23(31)22(19)30)24-27-16-8-7-15(25)10-18(16)33-24/h2-10,30-31H,1H3.

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

4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile has a molecular weight of 475.91 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-3-(5-methylfuran-2-carbonyl)pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 123684214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).