3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C40H36ClN2O7S4+ — CID 59111131

About 3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 59111131) has the molecular formula C40H36ClN2O7S4+ and a molecular weight of 820.46 g/mol. Its IUPAC name is 3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 59111131
• Molecular Formula: C40H36ClN2O7S4+
• Molecular Weight: 820.46 g/mol
• Exact Mass: 819.11
• IUPAC Name: 3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1/C(=C/C2=C/C(=C/c3sc4ccc5occc5c4[n+]3CCCS(=O)(=O)O)CC(c3ccc(Cl)cc3)C2)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C40H35ClN2O7S4/c41-31-10-7-28(8-11-31)30-22-26(24-37-42(16-3-19-53(44,45)46)39-32-6-2-1-5-29(32)9-13-35(39)51-37)21-27(23-30)25-38-43(17-4-20-54(47,48)49)40-33-15-18-50-34(33)12-14-36(40)52-38/h1-2,5-15,18,21,24-25,30H,3-4,16-17,19-20,22-23H2,(H-,44,45,46,47,48,49)/p+1
• InChIKey: JNIMJPCSIFGNHE-UHFFFAOYSA-O
• XLogP: 9.64
• TPSA: 129.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.46
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 59111131) is 3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1/C(=C/C2=C/C(=C/c3sc4ccc5occc5c4[n+]3CCCS(=O)(=O)O)CC(c3ccc(Cl)cc3)C2)Sc2ccc3ccccc3c21.

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

The InChIKey is JNIMJPCSIFGNHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H35ClN2O7S4/c41-31-10-7-28(8-11-31)30-22-26(24-37-42(16-3-19-53(44,45)46)39-32-6-2-1-5-29(32)9-13-35(39)51-37)21-27(23-30)25-38-43(17-4-20-54(47,48)49)40-33-15-18-50-34(33)12-14-36(40)52-38/h1-2,5-15,18,21,24-25,30H,3-4,16-17,19-20,22-23H2,(H-,44,45,46,47,48,49)/p+1.

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

3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 820.46 g/mol, XLogP of 9.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59111131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).