5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole

C21H20Cl2N2S2 — CID 57358220

About 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole

5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 57358220) has the molecular formula C21H20Cl2N2S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
• PubChem CID: 57358220
• Molecular Formula: C21H20Cl2N2S2
• Molecular Weight: 435.45 g/mol
• Exact Mass: 434.04
• IUPAC Name: 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
• SMILES: CCN1C(=CC=CC2Sc3ccc(Cl)cc3N2CC)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C21H20Cl2N2S2/c1-3-24-16-12-14(22)8-10-18(16)26-20(24)6-5-7-21-25(4-2)17-13-15(23)9-11-19(17)27-21/h5-13,20H,3-4H2,1-2H3
• InChIKey: XTEVBAJCTNNMOQ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?

The IUPAC name of 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole (CID 57358220) is 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole.

What is the SMILES notation for 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?

The canonical SMILES for 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole is CCN1C(=CC=CC2Sc3ccc(Cl)cc3N2CC)Sc2ccc(Cl)cc21.

What is the InChIKey of 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?

The InChIKey is XTEVBAJCTNNMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2S2/c1-3-24-16-12-14(22)8-10-18(16)26-20(24)6-5-7-21-25(4-2)17-13-15(23)9-11-19(17)27-21/h5-13,20H,3-4H2,1-2H3.

What are the key properties of 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole?

5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 435.45 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 57358220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).