S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate

C27H29N2O2S4+ — CID 6519478

About S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate

S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate (PubChem CID 6519478) has the molecular formula C27H29N2O2S4+ and a molecular weight of 541.81 g/mol. Its IUPAC name is S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate.

Molecular Properties

• Compound Name: S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate
• PubChem CID: 6519478
• Molecular Formula: C27H29N2O2S4+
• Molecular Weight: 541.81 g/mol
• Exact Mass: 541.11
• IUPAC Name: S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate
• SMILES: CC(=O)SCCCN1/C(=C/C=C/c2sc3ccccc3[n+]2CCCSC(C)=O)Sc2ccccc21
• InChI: InChI=1S/C27H29N2O2S4/c1-20(30)32-18-8-16-28-22-10-3-5-12-24(22)34-26(28)14-7-15-27-29(17-9-19-33-21(2)31)23-11-4-6-13-25(23)35-27/h3-7,10-15H,8-9,16-19H2,1-2H3/q+1
• InChIKey: OMVJWPWJQQHYGT-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 41.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.81
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate?

The IUPAC name of S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate (CID 6519478) is S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate.

What is the SMILES notation for S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate?

The canonical SMILES for S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate is CC(=O)SCCCN1/C(=C/C=C/c2sc3ccccc3[n+]2CCCSC(C)=O)Sc2ccccc21.

What is the InChIKey of S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate?

The InChIKey is OMVJWPWJQQHYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O2S4/c1-20(30)32-18-8-16-28-22-10-3-5-12-24(22)34-26(28)14-7-15-27-29(17-9-19-33-21(2)31)23-11-4-6-13-25(23)35-27/h3-7,10-15H,8-9,16-19H2,1-2H3/q+1.

What are the key properties of S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate?

S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate has a molecular weight of 541.81 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[(2Z)-2-[(E)-3-[3-(3-acetylsulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl] ethanethioate is sourced from PubChem (CID 6519478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).