(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H14ClN3O5S2 — CID 108723028

About (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108723028) has the molecular formula C23H14ClN3O5S2 and a molecular weight of 511.97 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723028
• Molecular Formula: C23H14ClN3O5S2
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.01
• IUPAC Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cccc([N+](=O)[O-])c4)C3c3cccs3)nc2cc1Cl
• InChI: InChI=1S/C23H14ClN3O5S2/c1-11-8-17-15(10-14(11)24)25-23(34-17)26-19(16-6-3-7-33-16)18(21(29)22(26)30)20(28)12-4-2-5-13(9-12)27(31)32/h2-10,19,28H,1H3/b20-18+
• InChIKey: KRMWDTPXMLUUDY-CZIZESTLSA-N
• XLogP: 5.85
• TPSA: 113.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108723028) is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cccc([N+](=O)[O-])c4)C3c3cccs3)nc2cc1Cl.

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

The InChIKey is KRMWDTPXMLUUDY-CZIZESTLSA-N. The full InChI is InChI=1S/C23H14ClN3O5S2/c1-11-8-17-15(10-14(11)24)25-23(34-17)26-19(16-6-3-7-33-16)18(21(29)22(26)30)20(28)12-4-2-5-13(9-12)27(31)32/h2-10,19,28H,1H3/b20-18+.

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

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 511.97 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).