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

C26H25N5O5S3 — CID 6386253

About 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

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 (PubChem CID 6386253) has the molecular formula C26H25N5O5S3 and a molecular weight of 583.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 6386253
• Molecular Formula: C26H25N5O5S3
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.10
• IUPAC Name: 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
• SMILES: COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)cc1
• InChI: InChI=1S/C26H25N5O5S3/c1-16-14-17(2)28-25(27-16)30-39(34,35)21-10-6-19(7-11-21)29-23(32)12-13-31-24(33)22(38-26(31)37)15-18-4-8-20(36-3)9-5-18/h4-11,14-15H,12-13H2,1-3H3,(H,29,32)(H,27,28,30)/b22-15+
• InChIKey: ZRJWORMANTYFRR-PXLXIMEGSA-N
• XLogP: 4.13
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)cc1.

What is the InChIKey of 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?

The InChIKey is ZRJWORMANTYFRR-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H25N5O5S3/c1-16-14-17(2)28-25(27-16)30-39(34,35)21-10-6-19(7-11-21)29-23(32)12-13-31-24(33)22(38-26(31)37)15-18-4-8-20(36-3)9-5-18/h4-11,14-15H,12-13H2,1-3H3,(H,29,32)(H,27,28,30)/b22-15+.

What are the key properties of 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?

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 has a molecular weight of 583.72 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 6386253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).