4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

C23H24Cl2N2O6S4 — CID 177445907

About 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 177445907) has the molecular formula C23H24Cl2N2O6S4 and a molecular weight of 623.63 g/mol. Its IUPAC name is 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
• PubChem CID: 177445907
• Molecular Formula: C23H24Cl2N2O6S4
• Molecular Weight: 623.63 g/mol
• Exact Mass: 621.99
• IUPAC Name: 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCCS(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C23H24Cl2N2O6S4/c24-16-5-7-20-18(13-16)26(9-1-3-11-36(28,29)30)22(34-20)15-23-27(10-2-4-12-37(31,32)33)19-14-17(25)6-8-21(19)35-23/h5-8,13-15H,1-4,9-12H2,(H-,28,29,30,31,32,33)
• InChIKey: PWPKRZNNEFRORL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 177445907) is 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is O=S(=O)([O-])CCCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCCS(=O)(=O)O)Sc2ccc(Cl)cc21.

What is the InChIKey of 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The InChIKey is PWPKRZNNEFRORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O6S4/c24-16-5-7-20-18(13-16)26(9-1-3-11-36(28,29)30)22(34-20)15-23-27(10-2-4-12-37(31,32)33)19-14-17(25)6-8-21(19)35-23/h5-8,13-15H,1-4,9-12H2,(H-,28,29,30,31,32,33).

What are the key properties of 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 623.63 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 177445907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).