N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide

C67H54ClN9O25S10 — CID 159702117

About N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide

N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide (PubChem CID 159702117) has the molecular formula C67H54ClN9O25S10 and a molecular weight of 1741.33 g/mol. Its IUPAC name is N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
• PubChem CID: 159702117
• Molecular Formula: C67H54ClN9O25S10
• Molecular Weight: 1741.33 g/mol
• Exact Mass: 1739.01
• IUPAC Name: N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
• SMILES: CN1CCN(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.Cc1csc(=O)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=C1C=CC(=O)N1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=c1scc(Cl)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2
• InChI: InChI=1S/C17H17N3O6S2.C17H12N2O7S2.C17H14N2O6S3.C16H11ClN2O6S3/c1-19-6-7-20(17(19)22)5-4-11-9-12(15-16(14(11)21)26-10-25-15)18-28(23,24)13-3-2-8-27-13;20-12-3-4-13(21)19(12)6-5-10-8-11(16-17(15(10)22)26-9-25-16)18-28(23,24)14-2-1-7-27-14;1-10-8-27-17(21)19(10)5-4-11-7-12(15-16(14(11)20)25-9-24-15)18-28(22,23)13-3-2-6-26-13;17-11-7-27-16(21)19(11)4-3-9-6-10(14-15(13(9)20)25-8-24-14)18-28(22,23)12-2-1-5-26-12/h2-5,8-9,18,21H,6-7,10H2,1H3;1-8,18,22H,9H2;2-8,18,20H,9H2,1H3;1-7,18,20H,8H2/b5-4+;6-5+;5-4+;4-3+
• InChIKey: MXTGSSHQAGUPTJ-MGRPTSECSA-N
• XLogP: 10.83
• TPSA: 444.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1741.33
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide?

The IUPAC name of N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide (CID 159702117) is N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide is CN1CCN(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O.Cc1csc(=O)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=C1C=CC(=O)N1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.O=c1scc(Cl)n1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2.

What is the InChIKey of N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide?

The InChIKey is MXTGSSHQAGUPTJ-MGRPTSECSA-N. The full InChI is InChI=1S/C17H17N3O6S2.C17H12N2O7S2.C17H14N2O6S3.C16H11ClN2O6S3/c1-19-6-7-20(17(19)22)5-4-11-9-12(15-16(14(11)21)26-10-25-15)18-28(23,24)13-3-2-8-27-13;20-12-3-4-13(21)19(12)6-5-10-8-11(16-17(15(10)22)26-9-25-16)18-28(23,24)14-2-1-7-27-14;1-10-8-27-17(21)19(10)5-4-11-7-12(15-16(14(11)20)25-9-24-15)18-28(22,23)13-3-2-6-26-13;17-11-7-27-16(21)19(11)4-3-9-6-10(14-15(13(9)20)25-8-24-14)18-28(22,23)12-2-1-5-26-12/h2-5,8-9,18,21H,6-7,10H2,1H3;1-8,18,22H,9H2;2-8,18,20H,9H2,1H3;1-7,18,20H,8H2/b5-4+;6-5+;5-4+;4-3+.

What are the key properties of N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide?

N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide has a molecular weight of 1741.33 g/mol, XLogP of 10.83, 20 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(E)-2-(4-chloro-2-oxo-1,3-thiazol-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[6-[(E)-2-(2,5-dioxopyrrol-1-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(3-methyl-2-oxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide;N-[7-hydroxy-6-[(E)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 159702117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).