3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide

C20H19N3O5S3 — CID 2769853

IUPAC3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESCOc1ccc(C=C2SC(=S)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S3/c1-28-15-6-2-13(3-7-15)12-17-19(25)23(20(29)30-17)11-10-18(24)22-14-4-8-16(9-5-14)31(21,26)27/h2-9,12H,10-11H2,1H3,(H,22,24)(H2,21,26,27)
InChIKeyGENOXLNJRSMFSK-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.57
Rot. Bonds7

About 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide

3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 2769853) has the molecular formula C20H19N3O5S3 and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID2769853
Molecular FormulaC20H19N3O5S3
Molecular Weight477.59 g/mol
Exact Mass477.05
IUPAC Name3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESCOc1ccc(C=C2SC(=S)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C20H19N3O5S3/c1-28-15-6-2-13(3-7-15)12-17-19(25)23(20(29)30-17)11-10-18(24)22-14-4-8-16(9-5-14)31(21,26)27/h2-9,12H,10-11H2,1H3,(H,22,24)(H2,21,26,27)
InChIKeyGENOXLNJRSMFSK-UHFFFAOYSA-N
XLogP2.57
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.57
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

N-(4-methoxyphenyl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1360433
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16629844
N-(4-methoxyphenyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203467
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6386253
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16632228
4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)butanamide
CID 16630398
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356906
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 4759055
N-(4-methoxyphenyl)-6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4758928
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 4759573
N-(4-ethoxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630369
3-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16629843

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide (CID 2769853) is 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide is COc1ccc(C=C2SC(=S)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is GENOXLNJRSMFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S3/c1-28-15-6-2-13(3-7-15)12-17-19(25)23(20(29)30-17)11-10-18(24)22-14-4-8-16(9-5-14)31(21,26)27/h2-9,12H,10-11H2,1H3,(H,22,24)(H2,21,26,27).
What are the key properties of 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide?
3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 477.59 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 2769853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).