3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C27H32N2O6S4 — CID 177444595

About 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 177444595) has the molecular formula C27H32N2O6S4 and a molecular weight of 608.83 g/mol. Its IUPAC name is 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 177444595
• Molecular Formula: C27H32N2O6S4
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.11
• IUPAC Name: 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(=C\c1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(C)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C27H32N2O6S4/c1-4-21(17-26-28(11-5-13-38(30,31)32)22-15-19(2)7-9-24(22)36-26)18-27-29(12-6-14-39(33,34)35)23-16-20(3)8-10-25(23)37-27/h7-10,15-18H,4-6,11-14H2,1-3H3,(H-,30,31,32,33,34,35)
• InChIKey: OCKFAYCPGGIZTF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 177444595) is 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCC(=C\c1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(C)cc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is OCKFAYCPGGIZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S4/c1-4-21(17-26-28(11-5-13-38(30,31)32)22-15-19(2)7-9-24(22)36-26)18-27-29(12-6-14-39(33,34)35)23-16-20(3)8-10-25(23)37-27/h7-10,15-18H,4-6,11-14H2,1-3H3,(H-,30,31,32,33,34,35).

What are the key properties of 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 608.83 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 177444595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).