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

C27H17ClN2O3S2 — CID 108723030

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

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108723030) has the molecular formula C27H17ClN2O3S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)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(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723030
• Molecular Formula: C27H17ClN2O3S2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.04
• IUPAC Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cccc5ccccc45)C3c3cccs3)nc2cc1Cl
• InChI: InChI=1S/C27H17ClN2O3S2/c1-14-12-21-19(13-18(14)28)29-27(35-21)30-23(20-10-5-11-34-20)22(25(32)26(30)33)24(31)17-9-4-7-15-6-2-3-8-16(15)17/h2-13,23,31H,1H3/b24-22+
• InChIKey: OHZKYNKFGMGZNT-ZNTNEXAZSA-N
• XLogP: 7.10
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	7.10
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(naphthalen-1-yl)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(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108723030) is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)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(naphthalen-1-yl)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(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cccc5ccccc45)C3c3cccs3)nc2cc1Cl.

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

The InChIKey is OHZKYNKFGMGZNT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H17ClN2O3S2/c1-14-12-21-19(13-18(14)28)29-27(35-21)30-23(20-10-5-11-34-20)22(25(32)26(30)33)24(31)17-9-4-7-15-6-2-3-8-16(15)17/h2-13,23,31H,1H3/b24-22+.

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

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 517.03 g/mol, XLogP of 7.10, 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(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).