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

C26H28BrN2O2S+ — CID 123465645

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

3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one (PubChem CID 123465645) has the molecular formula C26H28BrN2O2S+ and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
• PubChem CID: 123465645
• Molecular Formula: C26H28BrN2O2S+
• Molecular Weight: 512.49 g/mol
• Exact Mass: 511.10
• IUPAC Name: 3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
• SMILES: CCN(CC)c1ccc2cc(C=Cc3sc4ccccc4[n+]3C(C)C(C)Br)c(=O)oc2c1
• InChI: InChI=1S/C26H28BrN2O2S/c1-5-28(6-2)21-13-11-19-15-20(26(30)31-23(19)16-21)12-14-25-29(18(4)17(3)27)22-9-7-8-10-24(22)32-25/h7-18H,5-6H2,1-4H3/q+1
• InChIKey: RRBBPNSARVOBFX-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 37.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one?

The IUPAC name of 3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one (CID 123465645) is 3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one.

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

The canonical SMILES for 3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(C=Cc3sc4ccccc4[n+]3C(C)C(C)Br)c(=O)oc2c1.

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

The InChIKey is RRBBPNSARVOBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN2O2S/c1-5-28(6-2)21-13-11-19-15-20(26(30)31-23(19)16-21)12-14-25-29(18(4)17(3)27)22-9-7-8-10-24(22)32-25/h7-18H,5-6H2,1-4H3/q+1.

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

3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one has a molecular weight of 512.49 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 123465645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).