N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C16H16ClN3O3S2 — CID 41124552

About N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 41124552) has the molecular formula C16H16ClN3O3S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
• PubChem CID: 41124552
• Molecular Formula: C16H16ClN3O3S2
• Molecular Weight: 397.91 g/mol
• Exact Mass: 397.03
• IUPAC Name: N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
• SMILES: CSCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Cl)ccc21
• InChI: InChI=1S/C16H16ClN3O3S2/c1-24-7-6-19-11-3-2-10(17)8-12(11)25-16(19)18-13(21)9-20-14(22)4-5-15(20)23/h2-3,8H,4-7,9H2,1H3/b18-16-
• InChIKey: BFODHNDDKLLWLH-VLGSPTGOSA-N
• XLogP: 2.30
• TPSA: 71.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.91
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

The IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 41124552) is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

What is the SMILES notation for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

The canonical SMILES for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is CSCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Cl)ccc21.

What is the InChIKey of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

The InChIKey is BFODHNDDKLLWLH-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H16ClN3O3S2/c1-24-7-6-19-11-3-2-10(17)8-12(11)25-16(19)18-13(21)9-20-14(22)4-5-15(20)23/h2-3,8H,4-7,9H2,1H3/b18-16-.

What are the key properties of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 397.91 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 41124552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).