4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline

C29H27N2OS+ — CID 54457933

About 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline

4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 54457933) has the molecular formula C29H27N2OS+ and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 54457933
• Molecular Formula: C29H27N2OS+
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.18
• IUPAC Name: 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline
• SMILES: CC[n+]1c(C=C2C=C(C=Cc3ccc(N(C)C)cc3)c3ccccc3O2)sc2ccccc21
• InChI: InChI=1S/C29H27N2OS/c1-4-31-26-10-6-8-12-28(26)33-29(31)20-24-19-22(25-9-5-7-11-27(25)32-24)16-13-21-14-17-23(18-15-21)30(2)3/h5-20H,4H2,1-3H3/q+1
• InChIKey: WZNLEFYDAZMCPZ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline (CID 54457933) is 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline is CC[n+]1c(C=C2C=C(C=Cc3ccc(N(C)C)cc3)c3ccccc3O2)sc2ccccc21.

What is the InChIKey of 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline?

The InChIKey is WZNLEFYDAZMCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2OS/c1-4-31-26-10-6-8-12-28(26)33-29(31)20-24-19-22(25-9-5-7-11-27(25)32-24)16-13-21-14-17-23(18-15-21)30(2)3/h5-20H,4H2,1-3H3/q+1.

What are the key properties of 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline?

4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 451.62 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]chromen-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 54457933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).