ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C26H29N3O5S2 — CID 41204180

About ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204180) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41204180
• Molecular Formula: C26H29N3O5S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.15
• IUPAC Name: ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(C)cc(C)cc3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C26H29N3O5S2/c1-6-13-28(14-7-2)36(32,33)21-11-9-20(10-12-21)25(31)27-26-29(17-23(30)34-8-3)22-16-18(4)15-19(5)24(22)35-26/h6-7,9-12,15-16H,1-2,8,13-14,17H2,3-5H3/b27-26-
• InChIKey: CMSLUTIGSYVICI-RQZHXJHFSA-N
• XLogP: 3.99
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.99
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 ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41204180) is ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(C)cc(C)cc3n2CC(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is CMSLUTIGSYVICI-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-6-13-28(14-7-2)36(32,33)21-11-9-20(10-12-21)25(31)27-26-29(17-23(30)34-8-3)22-16-18(4)15-19(5)24(22)35-26/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-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 527.67 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).