4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C24H25N5O4S — CID 132773609

About 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 132773609) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
• PubChem CID: 132773609
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
• SMILES: CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C(N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
• InChI: InChI=1S/C24H25N5O4S/c1-15(4-5-16-6-10-18(11-7-16)28(2)3)26-27-24(25)34-20-14-21(30)29(22(20)31)19-12-8-17(9-13-19)23(32)33/h4-13,20H,14H2,1-3H3,(H2,25,27)(H,32,33)/b5-4+,26-15+
• InChIKey: JWNVEWPCHLOLHW-KDHSSDPGSA-N
• XLogP: 3.22
• TPSA: 128.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The IUPAC name of 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 132773609) is 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C(N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.

What is the InChIKey of 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The InChIKey is JWNVEWPCHLOLHW-KDHSSDPGSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-15(4-5-16-6-10-18(11-7-16)28(2)3)26-27-24(25)34-20-14-21(30)29(22(20)31)19-12-8-17(9-13-19)23(32)33/h4-13,20H,14H2,1-3H3,(H2,25,27)(H,32,33)/b5-4+,26-15+.

What are the key properties of 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 479.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 132773609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).