[(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate

C23H18Cl2N4O4S2 — CID 134921520

About [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate

[(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate (PubChem CID 134921520) has the molecular formula C23H18Cl2N4O4S2 and a molecular weight of 549.46 g/mol. Its IUPAC name is [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate.

Molecular Properties

• Compound Name: [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate
• PubChem CID: 134921520
• Molecular Formula: C23H18Cl2N4O4S2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.01
• IUPAC Name: [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate
• SMILES: CN1/C(=C(Cl)/N=N/c2ccc(-c3sc4ccccc4[n+]3C)cc2)Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C23H18ClN4S2.ClHO4/c1-27-17-7-3-5-9-19(17)29-22(27)15-11-13-16(14-12-15)25-26-21(24)23-28(2)18-8-4-6-10-20(18)30-23;2-1(3,4)5/h3-14H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: UDHYFDVUJADFOB-UHFFFAOYSA-M
• XLogP: 2.33
• TPSA: 124.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate?

The IUPAC name of [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate (CID 134921520) is [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate.

What is the SMILES notation for [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate?

The canonical SMILES for [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate is CN1/C(=C(Cl)/N=N/c2ccc(-c3sc4ccccc4[n+]3C)cc2)Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate?

The InChIKey is UDHYFDVUJADFOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18ClN4S2.ClHO4/c1-27-17-7-3-5-9-19(17)29-22(27)15-11-13-16(14-12-15)25-26-21(24)23-28(2)18-8-4-6-10-20(18)30-23;2-1(3,4)5/h3-14H,1-2H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate?

[(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate has a molecular weight of 549.46 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-chloro-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]diazene perchlorate is sourced from PubChem (CID 134921520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).