1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C23H15ClN2O5S — CID 4711277

About 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4711277) has the molecular formula C23H15ClN2O5S and a molecular weight of 466.90 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4711277
• Molecular Formula: C23H15ClN2O5S
• Molecular Weight: 466.90 g/mol
• Exact Mass: 466.04
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(O)c2)o1
• InChI: InChI=1S/C23H15ClN2O5S/c1-11-5-8-16(31-11)20(28)18-19(12-3-2-4-14(27)9-12)26(22(30)21(18)29)23-25-15-7-6-13(24)10-17(15)32-23/h2-10,19,27,29H,1H3
• InChIKey: OLQOTVXTYBECQW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.90
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 4711277) is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(O)c2)o1.

What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is OLQOTVXTYBECQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5S/c1-11-5-8-16(31-11)20(28)18-19(12-3-2-4-14(27)9-12)26(22(30)21(18)29)23-25-15-7-6-13(24)10-17(15)32-23/h2-10,19,27,29H,1H3.

What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 466.90 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4711277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).