S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate

C25H30N3O4S2+ — CID 76577055

About S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate

S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate (PubChem CID 76577055) has the molecular formula C25H30N3O4S2+ and a molecular weight of 500.67 g/mol. Its IUPAC name is S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate
• PubChem CID: 76577055
• Molecular Formula: C25H30N3O4S2+
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.17
• IUPAC Name: S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate
• SMILES: CC(=O)SCCNC(=O)C[n+]1c(C=Cc2ccc(N(CCO)CCO)cc2)sc2ccccc21
• InChI: InChI=1S/C25H29N3O4S2/c1-19(31)33-17-12-26-24(32)18-28-22-4-2-3-5-23(22)34-25(28)11-8-20-6-9-21(10-7-20)27(13-15-29)14-16-30/h2-11,29-30H,12-18H2,1H3/p+1
• InChIKey: PYKUNGBBLBJQSP-UHFFFAOYSA-O
• XLogP: 2.55
• TPSA: 93.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate?

The IUPAC name of S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate (CID 76577055) is S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate.

What is the SMILES notation for S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate?

The canonical SMILES for S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate is CC(=O)SCCNC(=O)C[n+]1c(C=Cc2ccc(N(CCO)CCO)cc2)sc2ccccc21.

What is the InChIKey of S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate?

The InChIKey is PYKUNGBBLBJQSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N3O4S2/c1-19(31)33-17-12-26-24(32)18-28-22-4-2-3-5-23(22)34-25(28)11-8-20-6-9-21(10-7-20)27(13-15-29)14-16-30/h2-11,29-30H,12-18H2,1H3/p+1.

What are the key properties of S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate?

S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate has a molecular weight of 500.67 g/mol, XLogP of 2.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 76577055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).