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

C24H17ClN2O4S2 — CID 108723048

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

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108723048) has the molecular formula C24H17ClN2O4S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)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-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723048
• Molecular Formula: C24H17ClN2O4S2
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.03
• IUPAC Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(C)cc4s3)C2c2cccs2)cc1
• InChI: InChI=1S/C24H17ClN2O4S2/c1-12-10-18-16(11-15(12)25)26-24(33-18)27-20(17-4-3-9-32-17)19(22(29)23(27)30)21(28)13-5-7-14(31-2)8-6-13/h3-11,20,28H,1-2H3/b21-19+
• InChIKey: ZZVYFULZJAZUIK-XUTLUUPISA-N
• XLogP: 5.95
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)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-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108723048) is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(C)cc4s3)C2c2cccs2)cc1.

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

The InChIKey is ZZVYFULZJAZUIK-XUTLUUPISA-N. The full InChI is InChI=1S/C24H17ClN2O4S2/c1-12-10-18-16(11-15(12)25)26-24(33-18)27-20(17-4-3-9-32-17)19(22(29)23(27)30)21(28)13-5-7-14(31-2)8-6-13/h3-11,20,28H,1-2H3/b21-19+.

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

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 497.00 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).