N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide

C24H28N3O3S2+ — CID 121354862

About N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide

N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide (PubChem CID 121354862) has the molecular formula C24H28N3O3S2+ and a molecular weight of 470.64 g/mol. Its IUPAC name is N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide
• PubChem CID: 121354862
• Molecular Formula: C24H28N3O3S2+
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.16
• IUPAC Name: N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide
• SMILES: CCNS(=O)(=O)CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CC)Oc2ccccc21
• InChI: InChI=1S/C24H28N3O3S2/c1-4-25-32(28,29)15-14-27-19-10-6-8-12-21(19)30-23(27)16-18(3)17-24-26(5-2)20-11-7-9-13-22(20)31-24/h6-13,16-17,25H,4-5,14-15H2,1-3H3/q+1
• InChIKey: KIGURCXDPTVZKD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide?

The IUPAC name of N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide (CID 121354862) is N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide.

What is the SMILES notation for N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide?

The canonical SMILES for N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide is CCNS(=O)(=O)CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CC)Oc2ccccc21.

What is the InChIKey of N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide?

The InChIKey is KIGURCXDPTVZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3O3S2/c1-4-25-32(28,29)15-14-27-19-10-6-8-12-21(19)30-23(27)16-18(3)17-24-26(5-2)20-11-7-9-13-22(20)31-24/h6-13,16-17,25H,4-5,14-15H2,1-3H3/q+1.

What are the key properties of N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide?

N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 121354862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).