(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole

C23H18ClN2S2+ — CID 134116067

About (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole

(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole (PubChem CID 134116067) has the molecular formula C23H18ClN2S2+ and a molecular weight of 422.00 g/mol. Its IUPAC name is (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole
• PubChem CID: 134116067
• Molecular Formula: C23H18ClN2S2+
• Molecular Weight: 422.00 g/mol
• Exact Mass: 421.06
• IUPAC Name: (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole
• SMILES: CN1/C(=C/c2sc3cc(Cl)ccc3[n+]2C)Sc2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C23H18ClN2S2/c1-25-18-10-8-16(15-6-4-3-5-7-15)12-20(18)27-22(25)14-23-26(2)19-11-9-17(24)13-21(19)28-23/h3-14H,1-2H3/q+1
• InChIKey: VAIRFAJGXCRRQP-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.00
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole?

The IUPAC name of (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole (CID 134116067) is (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole.

What is the SMILES notation for (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole?

The canonical SMILES for (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole is CN1/C(=C/c2sc3cc(Cl)ccc3[n+]2C)Sc2cc(-c3ccccc3)ccc21.

What is the InChIKey of (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole?

The InChIKey is VAIRFAJGXCRRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN2S2/c1-25-18-10-8-16(15-6-4-3-5-7-15)12-20(18)27-22(25)14-23-26(2)19-11-9-17(24)13-21(19)28-23/h3-14H,1-2H3/q+1.

What are the key properties of (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole?

(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole has a molecular weight of 422.00 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole is sourced from PubChem (CID 134116067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).