(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H22ClN3O3S — CID 108723889

About (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723889) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723889
• Molecular Formula: C28H22ClN3O3S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.11
• IUPAC Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CCCC5)C3c3ccccn3)nc2cc1Cl
• InChI: InChI=1S/C28H22ClN3O3S/c1-15-12-22-21(14-19(15)29)31-28(36-22)32-24(20-8-4-5-11-30-20)23(26(34)27(32)35)25(33)18-10-9-16-6-2-3-7-17(16)13-18/h4-5,8-14,24,33H,2-3,6-7H2,1H3/b25-23+
• InChIKey: JSCQOZSFAFAKSI-WJTDDFOZSA-N
• XLogP: 6.16
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723889) is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CCCC5)C3c3ccccn3)nc2cc1Cl.

What is the InChIKey of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is JSCQOZSFAFAKSI-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-15-12-22-21(14-19(15)29)31-28(36-22)32-24(20-8-4-5-11-30-20)23(26(34)27(32)35)25(33)18-10-9-16-6-2-3-7-17(16)13-18/h4-5,8-14,24,33H,2-3,6-7H2,1H3/b25-23+.

What are the key properties of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 516.02 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).