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

C26H18N4O3S3 — CID 177374792

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

4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 177374792) has the molecular formula C26H18N4O3S3 and a molecular weight of 530.66 g/mol. Its IUPAC name is 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 177374792
• Molecular Formula: C26H18N4O3S3
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.05
• IUPAC Name: 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4-c4ccccc4)s3)cc2)S1
• InChI: InChI=1S/C26H18N4O3S3/c31-22(18-12-10-16(11-13-18)14-21-23(32)28-25(33)35-21)27-24-29-30-26(36-24)34-15-19-8-4-5-9-20(19)17-6-2-1-3-7-17/h1-14H,15H2,(H,27,29,31)(H,28,32,33)/b21-14+
• InChIKey: UDCUUHGUSJXCRB-KGENOOAVSA-N
• XLogP: 6.07
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	6.07
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 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 177374792) is 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4-c4ccccc4)s3)cc2)S1.

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

The InChIKey is UDCUUHGUSJXCRB-KGENOOAVSA-N. The full InChI is InChI=1S/C26H18N4O3S3/c31-22(18-12-10-16(11-13-18)14-21-23(32)28-25(33)35-21)27-24-29-30-26(36-24)34-15-19-8-4-5-9-20(19)17-6-2-1-3-7-17/h1-14H,15H2,(H,27,29,31)(H,28,32,33)/b21-14+.

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

4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 530.66 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 177374792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).