N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide

C24H22N4O3S3 — CID 177374796

About N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 177374796) has the molecular formula C24H22N4O3S3 and a molecular weight of 510.67 g/mol. Its IUPAC name is N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
• PubChem CID: 177374796
• Molecular Formula: C24H22N4O3S3
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.09
• IUPAC Name: N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
• SMILES: CC(C)(C)c1ccc(CSc2nnc(NC(=O)c3ccc(/C=C4\SC(=O)NC4=O)cc3)s2)cc1
• InChI: InChI=1S/C24H22N4O3S3/c1-24(2,3)17-10-6-15(7-11-17)13-32-23-28-27-21(34-23)25-19(29)16-8-4-14(5-9-16)12-18-20(30)26-22(31)33-18/h4-12H,13H2,1-3H3,(H,25,27,29)(H,26,30,31)/b18-12-
• InChIKey: HODMQWXDYVLKHK-PDGQHHTCSA-N
• XLogP: 5.70
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The IUPAC name of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 177374796) is N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide.

What is the SMILES notation for N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The canonical SMILES for N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide is CC(C)(C)c1ccc(CSc2nnc(NC(=O)c3ccc(/C=C4\SC(=O)NC4=O)cc3)s2)cc1.

What is the InChIKey of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The InChIKey is HODMQWXDYVLKHK-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H22N4O3S3/c1-24(2,3)17-10-6-15(7-11-17)13-32-23-28-27-21(34-23)25-19(29)16-8-4-14(5-9-16)12-18-20(30)26-22(31)33-18/h4-12H,13H2,1-3H3,(H,25,27,29)(H,26,30,31)/b18-12-.

What are the key properties of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide?

N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 510.67 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 177374796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).