2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

C25H25N2OS2+ — CID 177446051

About 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol (PubChem CID 177446051) has the molecular formula C25H25N2OS2+ and a molecular weight of 433.62 g/mol. Its IUPAC name is 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
• PubChem CID: 177446051
• Molecular Formula: C25H25N2OS2+
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.14
• IUPAC Name: 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
• SMILES: CN(C)c1ccc(/C=C/c2ccc(/C=C/c3sc4ccccc4[n+]3CCO)s2)cc1
• InChI: InChI=1S/C25H25N2OS2/c1-26(2)20-10-7-19(8-11-20)9-12-21-13-14-22(29-21)15-16-25-27(17-18-28)23-5-3-4-6-24(23)30-25/h3-16,28H,17-18H2,1-2H3/q+1
• InChIKey: NPMLDRDKFHJVAS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 27.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol?

The IUPAC name of 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol (CID 177446051) is 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol.

What is the SMILES notation for 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol?

The canonical SMILES for 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol is CN(C)c1ccc(/C=C/c2ccc(/C=C/c3sc4ccccc4[n+]3CCO)s2)cc1.

What is the InChIKey of 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol?

The InChIKey is NPMLDRDKFHJVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2OS2/c1-26(2)20-10-7-19(8-11-20)9-12-21-13-14-22(29-21)15-16-25-27(17-18-28)23-5-3-4-6-24(23)30-25/h3-16,28H,17-18H2,1-2H3/q+1.

What are the key properties of 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol?

2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol has a molecular weight of 433.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 177446051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).