(E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C17H15BrN2OS3 — CID 41124625

About (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

(E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 41124625) has the molecular formula C17H15BrN2OS3 and a molecular weight of 439.43 g/mol. Its IUPAC name is (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 41124625
• Molecular Formula: C17H15BrN2OS3
• Molecular Weight: 439.43 g/mol
• Exact Mass: 437.95
• IUPAC Name: (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
• SMILES: CSCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(Br)ccc21
• InChI: InChI=1S/C17H15BrN2OS3/c1-22-10-8-20-14-6-4-12(18)11-15(14)24-17(20)19-16(21)7-5-13-3-2-9-23-13/h2-7,9,11H,8,10H2,1H3/b7-5+,19-17-
• InChIKey: MDKDJZGUOXZZLC-SWCJLUBCSA-N
• XLogP: 5.03
• TPSA: 34.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 41124625) is (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is CSCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(Br)ccc21.

What is the InChIKey of (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is MDKDJZGUOXZZLC-SWCJLUBCSA-N. The full InChI is InChI=1S/C17H15BrN2OS3/c1-22-10-8-20-14-6-4-12(18)11-15(14)24-17(20)19-16(21)7-5-13-3-2-9-23-13/h2-7,9,11H,8,10H2,1H3/b7-5+,19-17-.

What are the key properties of (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

(E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 439.43 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 41124625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).