1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one

C22H14ClN3O4S — CID 108725120

About 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one

1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108725120) has the molecular formula C22H14ClN3O4S and a molecular weight of 451.89 g/mol. Its IUPAC name is 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
• PubChem CID: 108725120
• Molecular Formula: C22H14ClN3O4S
• Molecular Weight: 451.89 g/mol
• Exact Mass: 451.04
• IUPAC Name: 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
• SMILES: Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccnc3)nc2cc1Cl
• InChI: InChI=1S/C22H14ClN3O4S/c1-11-8-16-14(9-13(11)23)25-22(31-16)26-18(12-4-2-6-24-10-12)17(20(28)21(26)29)19(27)15-5-3-7-30-15/h2-10,18,28H,1H3
• InChIKey: WPIHOCGCAFTSHL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.89
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108725120) is 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccnc3)nc2cc1Cl.

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

The InChIKey is WPIHOCGCAFTSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O4S/c1-11-8-16-14(9-13(11)23)25-22(31-16)26-18(12-4-2-6-24-10-12)17(20(28)21(26)29)19(27)15-5-3-7-30-15/h2-10,18,28H,1H3.

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

1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 451.89 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108725120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).