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

C24H25N3O5S2 — CID 5205278

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

methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 5205278) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5205278
• Molecular Formula: C24H25N3O5S2
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.12
• IUPAC Name: methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C24H25N3O5S2/c1-5-13-26(14-6-2)34(30,31)19-10-8-18(9-11-19)23(29)25-24-27(16-22(28)32-4)20-12-7-17(3)15-21(20)33-24/h5-12,15H,1-2,13-14,16H2,3-4H3/b25-24-
• InChIKey: IEDGFWLOWQUMQJ-IZHYLOQSSA-N
• XLogP: 3.29
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 5205278) is methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1.

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

The InChIKey is IEDGFWLOWQUMQJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-5-13-26(14-6-2)34(30,31)19-10-8-18(9-11-19)23(29)25-24-27(16-22(28)32-4)20-12-7-17(3)15-21(20)33-24/h5-12,15H,1-2,13-14,16H2,3-4H3/b25-24-.

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

methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 499.61 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5205278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).