N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide

C27H24N4O2S2 — CID 5032222

About N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide

N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 5032222) has the molecular formula C27H24N4O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 5032222
• Molecular Formula: C27H24N4O2S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CSc3nnc(NC(=O)C=Cc4ccccc4)s3)cc2)c(C)c1
• InChI: InChI=1S/C27H24N4O2S2/c1-18-8-14-23(19(2)16-18)28-25(33)22-12-9-21(10-13-22)17-34-27-31-30-26(35-27)29-24(32)15-11-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,28,33)(H,29,30,32)
• InChIKey: HXQKOJGCAQLHGL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (CID 5032222) is N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nnc(NC(=O)C=Cc4ccccc4)s3)cc2)c(C)c1.

What is the InChIKey of N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?

The InChIKey is HXQKOJGCAQLHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S2/c1-18-8-14-23(19(2)16-18)28-25(33)22-12-9-21(10-13-22)17-34-27-31-30-26(35-27)29-24(32)15-11-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,28,33)(H,29,30,32).

What are the key properties of N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?

N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 500.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 5032222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).