ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

C25H27N3O6S2 — CID 43941641

About ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941641) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941641
• Molecular Formula: C25H27N3O6S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.13
• IUPAC Name: ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C25H27N3O6S2/c1-5-15-27(16-6-2)36(31,32)19-13-11-18(12-14-19)24(30)26-25-28(17-22(29)34-7-3)23-20(33-4)9-8-10-21(23)35-25/h5-6,8-14H,1-2,7,15-17H2,3-4H3/b26-25-
• InChIKey: GSZNXXGPFSDKEM-QPLCGJKRSA-N
• XLogP: 3.38
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (CID 43941641) is ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is GSZNXXGPFSDKEM-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-5-15-27(16-6-2)36(31,32)19-13-11-18(12-14-19)24(30)26-25-28(17-22(29)34-7-3)23-20(33-4)9-8-10-21(23)35-25/h5-6,8-14H,1-2,7,15-17H2,3-4H3/b26-25-.

What are the key properties of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 529.64 g/mol, XLogP of 3.38, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).