2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate

C23H20Cl2N2O4S2 — CID 160673546

About 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate

2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate (PubChem CID 160673546) has the molecular formula C23H20Cl2N2O4S2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate.

Molecular Properties

• Compound Name: 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
• PubChem CID: 160673546
• Molecular Formula: C23H20Cl2N2O4S2
• Molecular Weight: 523.46 g/mol
• Exact Mass: 522.02
• IUPAC Name: 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
• SMILES: CCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C23H20ClN2S2.ClHO4/c1-3-25-18-13-16(24)10-12-19(18)27-21(25)14-22-26(4-2)23-17-8-6-5-7-15(17)9-11-20(23)28-22;2-1(3,4)5/h5-14H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: RNFWZUNBRKVRMC-UHFFFAOYSA-M
• XLogP: 2.19
• TPSA: 99.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate?

The IUPAC name of 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate (CID 160673546) is 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate.

What is the SMILES notation for 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate?

The canonical SMILES for 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate is CCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate?

The InChIKey is RNFWZUNBRKVRMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20ClN2S2.ClHO4/c1-3-25-18-13-16(24)10-12-19(18)27-21(25)14-22-26(4-2)23-17-8-6-5-7-15(17)9-11-20(23)28-22;2-1(3,4)5/h5-14H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate?

2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate has a molecular weight of 523.46 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate is sourced from PubChem (CID 160673546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).