3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C43H39N2O6S5+ — CID 59038675

About 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 59038675) has the molecular formula C43H39N2O6S5+ and a molecular weight of 840.13 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 59038675
• Molecular Formula: C43H39N2O6S5+
• Molecular Weight: 840.13 g/mol
• Exact Mass: 839.14
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc5ccccc5c4[n+]3CCCS(=O)(=O)O)=C2Sc2ccccc2)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C43H38N2O6S5/c46-55(47,48)28-8-26-44-39(53-37-22-18-30-10-4-6-14-35(30)41(37)44)24-20-32-16-17-33(43(32)52-34-12-2-1-3-13-34)21-25-40-45(27-9-29-56(49,50)51)42-36-15-7-5-11-31(36)19-23-38(42)54-40/h1-7,10-15,18-25H,8-9,16-17,26-29H2,(H-,46,47,48,49,50,51)/p+1
• InChIKey: APINSOLMHPDBCN-UHFFFAOYSA-O
• XLogP: 10.28
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.13
LogP ≤ 5	10.28
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-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 59038675) is 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc5ccccc5c4[n+]3CCCS(=O)(=O)O)=C2Sc2ccccc2)Sc2ccc3ccccc3c21.

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The InChIKey is APINSOLMHPDBCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H38N2O6S5/c46-55(47,48)28-8-26-44-39(53-37-22-18-30-10-4-6-14-35(30)41(37)44)24-20-32-16-17-33(43(32)52-34-12-2-1-3-13-34)21-25-40-45(27-9-29-56(49,50)51)42-36-15-7-5-11-31(36)19-23-38(42)54-40/h1-7,10-15,18-25H,8-9,16-17,26-29H2,(H-,46,47,48,49,50,51)/p+1.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 840.13 g/mol, XLogP of 10.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59038675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).