3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one

C26H28BrN2O2S+ — CID 118426803

About 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one

3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one (PubChem CID 118426803) has the molecular formula C26H28BrN2O2S+ and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one.

Molecular Properties

• Compound Name: 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
• PubChem CID: 118426803
• Molecular Formula: C26H28BrN2O2S+
• Molecular Weight: 512.49 g/mol
• Exact Mass: 511.10
• IUPAC Name: 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
• SMILES: CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CCCCBr)c(=O)oc2c1
• InChI: InChI=1S/C26H28BrN2O2S/c1-3-28(4-2)21-13-11-19-17-20(26(30)31-23(19)18-21)12-14-25-29(16-8-7-15-27)22-9-5-6-10-24(22)32-25/h5-6,9-14,17-18H,3-4,7-8,15-16H2,1-2H3/q+1
• InChIKey: ZTHFMODLBRKZCD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 37.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?

The IUPAC name of 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one (CID 118426803) is 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one.

What is the SMILES notation for 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?

The canonical SMILES for 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CCCCBr)c(=O)oc2c1.

What is the InChIKey of 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?

The InChIKey is ZTHFMODLBRKZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN2O2S/c1-3-28(4-2)21-13-11-19-17-20(26(30)31-23(19)18-21)12-14-25-29(16-8-7-15-27)22-9-5-6-10-24(22)32-25/h5-6,9-14,17-18H,3-4,7-8,15-16H2,1-2H3/q+1.

What are the key properties of 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?

3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one has a molecular weight of 512.49 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 118426803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).