3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate

C26H28Cl2N2O5S3 — CID 59952328

About 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate

3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate (PubChem CID 59952328) has the molecular formula C26H28Cl2N2O5S3 and a molecular weight of 615.63 g/mol. Its IUPAC name is 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate
• PubChem CID: 59952328
• Molecular Formula: C26H28Cl2N2O5S3
• Molecular Weight: 615.63 g/mol
• Exact Mass: 614.05
• IUPAC Name: 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2ccc(Cl)cc2N1CC(O)CC)=C\c1sc2ccc(Cl)cc2[n+]1CC(O)CS(=O)(=O)[O-]
• InChI: InChI=1S/C26H28Cl2N2O5S3/c1-3-16(9-25-29(13-19(31)4-2)21-11-17(27)5-7-23(21)36-25)10-26-30(14-20(32)15-38(33,34)35)22-12-18(28)6-8-24(22)37-26/h5-12,19-20,31-32H,3-4,13-15H2,1-2H3
• InChIKey: HBVYTYMLDXAXLR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 104.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate (CID 59952328) is 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate.

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

The canonical SMILES for 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate is CCC(/C=C1\Sc2ccc(Cl)cc2N1CC(O)CC)=C\c1sc2ccc(Cl)cc2[n+]1CC(O)CS(=O)(=O)[O-].

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

The InChIKey is HBVYTYMLDXAXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5S3/c1-3-16(9-25-29(13-19(31)4-2)21-11-17(27)5-7-23(21)36-25)10-26-30(14-20(32)15-38(33,34)35)22-12-18(28)6-8-24(22)37-26/h5-12,19-20,31-32H,3-4,13-15H2,1-2H3.

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

3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate has a molecular weight of 615.63 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 59952328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).