2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide

C16H13N3O5S3 — CID 16629316

IUPAC2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccco3)SC2=S)cc1
InChIInChI=1S/C16H13N3O5S3/c17-27(22,23)12-5-3-10(4-6-12)18-14(20)9-19-15(21)13(26-16(19)25)8-11-2-1-7-24-11/h1-8H,9H2,(H,18,20)(H2,17,22,23)/b13-8-
InChIKeyPJDJFGWPLBDEEK-JYRVWZFOSA-N
MW423.50 g/mol
LogP1.77
Rot. Bonds5

About 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide

2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16629316) has the molecular formula C16H13N3O5S3 and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID16629316
Molecular FormulaC16H13N3O5S3
Molecular Weight423.50 g/mol
Exact Mass423.00
IUPAC Name2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccco3)SC2=S)cc1
InChIInChI=1S/C16H13N3O5S3/c17-27(22,23)12-5-3-10(4-6-12)18-14(20)9-19-15(21)13(26-16(19)25)8-11-2-1-7-24-11/h1-8H,9H2,(H,18,20)(H2,17,22,23)/b13-8-
InChIKeyPJDJFGWPLBDEEK-JYRVWZFOSA-N
XLogP1.77
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16629856
2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16629306
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1201117
2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16629315
N-(4-fluorophenyl)-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632035
N-(4-acetylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204218
N-benzyl-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629533
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]propanehydrazide
CID 4759896
3-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16629843
N-(3,4-dimethylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204194
4-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4117568

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide (CID 16629316) is 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccco3)SC2=S)cc1.
What is the InChIKey of 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is PJDJFGWPLBDEEK-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H13N3O5S3/c17-27(22,23)12-5-3-10(4-6-12)18-14(20)9-19-15(21)13(26-16(19)25)8-11-2-1-7-24-11/h1-8H,9H2,(H,18,20)(H2,17,22,23)/b13-8-.
What are the key properties of 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 423.50 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16629316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).