3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C23H22Cl2N2O3S3 — CID 59111124

About 3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 59111124) has the molecular formula C23H22Cl2N2O3S3 and a molecular weight of 541.55 g/mol. Its IUPAC name is 3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 59111124
• Molecular Formula: C23H22Cl2N2O3S3
• Molecular Weight: 541.55 g/mol
• Exact Mass: 540.02
• IUPAC Name: 3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1C
• InChI: InChI=1S/C23H22Cl2N2O3S3/c1-3-15(11-22-26(2)18-13-16(24)5-7-20(18)31-22)12-23-27(9-4-10-33(28,29)30)19-14-17(25)6-8-21(19)32-23/h5-8,11-14H,3-4,9-10H2,1-2H3
• InChIKey: KABAZWFKSJTVJB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 64.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 59111124) is 3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1C.

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

The InChIKey is KABAZWFKSJTVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3S3/c1-3-15(11-22-26(2)18-13-16(24)5-7-20(18)31-22)12-23-27(9-4-10-33(28,29)30)19-14-17(25)6-8-21(19)32-23/h5-8,11-14H,3-4,9-10H2,1-2H3.

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

3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 541.55 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59111124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).