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

C29H29ClN2O6S4 — CID 177398827

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

3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 177398827) has the molecular formula C29H29ClN2O6S4 and a molecular weight of 665.28 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 177398827
• Molecular Formula: C29H29ClN2O6S4
• Molecular Weight: 665.28 g/mol
• Exact Mass: 664.06
• IUPAC Name: 3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C29H29ClN2O6S4/c1-2-20(17-27-31(13-5-15-41(33,34)35)24-19-22(30)10-12-25(24)39-27)18-28-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-26(29)40-28/h3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38)
• InChIKey: MGYGYOVXWBRRHD-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.28
LogP ≤ 5	6.46
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-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 177398827) is 3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-].

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

The InChIKey is MGYGYOVXWBRRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O6S4/c1-2-20(17-27-31(13-5-15-41(33,34)35)24-19-22(30)10-12-25(24)39-27)18-28-32(14-6-16-42(36,37)38)29-23-8-4-3-7-21(23)9-11-26(29)40-28/h3-4,7-12,17-19H,2,5-6,13-16H2,1H3,(H-,33,34,35,36,37,38).

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

3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 665.28 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 177398827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).