(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate

C23H23Cl2N3O3S2 — CID 126476173

About (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate

(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate (PubChem CID 126476173) has the molecular formula C23H23Cl2N3O3S2 and a molecular weight of 524.50 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate.

Molecular Properties

• Compound Name: (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate
• PubChem CID: 126476173
• Molecular Formula: C23H23Cl2N3O3S2
• Molecular Weight: 524.50 g/mol
• Exact Mass: 523.06
• IUPAC Name: (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate
• SMILES: CCC(/C=C1\Sc2ccc(Cl)cc2N1CC)=C\c1sc2ccc(Cl)cc2[n+]1CC.O=[N+]([O-])[O-]
• InChI: InChI=1S/C23H23Cl2N2S2.NO3/c1-4-15(11-22-26(5-2)18-13-16(24)7-9-20(18)28-22)12-23-27(6-3)19-14-17(25)8-10-21(19)29-23;2-1(3)4/h7-14H,4-6H2,1-3H3;/q+1;-1
• InChIKey: DQXBISCJWYDHGE-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 73.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate?

The IUPAC name of (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate (CID 126476173) is (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate.

What is the SMILES notation for (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate?

The canonical SMILES for (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate is CCC(/C=C1\Sc2ccc(Cl)cc2N1CC)=C\c1sc2ccc(Cl)cc2[n+]1CC.O=[N+]([O-])[O-].

What is the InChIKey of (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate?

The InChIKey is DQXBISCJWYDHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N2S2.NO3/c1-4-15(11-22-26(5-2)18-13-16(24)7-9-20(18)28-22)12-23-27(6-3)19-14-17(25)8-10-21(19)29-23;2-1(3)4/h7-14H,4-6H2,1-3H3;/q+1;-1.

What are the key properties of (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate?

(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate has a molecular weight of 524.50 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate is sourced from PubChem (CID 126476173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).