ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C26H29N3O7S2 — CID 43979308

About ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979308) has the molecular formula C26H29N3O7S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43979308
• Molecular Formula: C26H29N3O7S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.14
• IUPAC Name: ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C26H29N3O7S2/c1-6-13-28(14-7-2)38(32,33)19-11-9-18(10-12-19)25(31)27-26-29(17-24(30)36-8-3)20-15-21(34-4)22(35-5)16-23(20)37-26/h6-7,9-12,15-16H,1-2,8,13-14,17H2,3-5H3/b27-26-
• InChIKey: TXSDZMUIKORIDW-RQZHXJHFSA-N
• XLogP: 3.39
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 43979308) is ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CC(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is TXSDZMUIKORIDW-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O7S2/c1-6-13-28(14-7-2)38(32,33)19-11-9-18(10-12-19)25(31)27-26-29(17-24(30)36-8-3)20-15-21(34-4)22(35-5)16-23(20)37-26/h6-7,9-12,15-16H,1-2,8,13-14,17H2,3-5H3/b27-26-.

What are the key properties of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 559.67 g/mol, XLogP of 3.39, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).