4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C30H32ClN2O6S4+ — CID 15766194

About 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 15766194) has the molecular formula C30H32ClN2O6S4+ and a molecular weight of 680.32 g/mol. Its IUPAC name is 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 15766194
• Molecular Formula: C30H32ClN2O6S4+
• Molecular Weight: 680.32 g/mol
• Exact Mass: 679.08
• IUPAC Name: 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• SMILES: CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C30H31ClN2O6S4/c1-2-21(18-28-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-26(25)40-28)19-29-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-27(30)41-29/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39)/p+1
• InChIKey: VSQNOBJMSDFMRI-UHFFFAOYSA-O
• XLogP: 7.19
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.32
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 15766194) is 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The InChIKey is VSQNOBJMSDFMRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31ClN2O6S4/c1-2-21(18-28-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-26(25)40-28)19-29-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-27(30)41-29/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39)/p+1.

What are the key properties of 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 680.32 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 15766194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).