[2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate

C20H13BrN4O5S2 — CID 171332808

About [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate

[2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 171332808) has the molecular formula C20H13BrN4O5S2 and a molecular weight of 533.39 g/mol. Its IUPAC name is [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
• PubChem CID: 171332808
• Molecular Formula: C20H13BrN4O5S2
• Molecular Weight: 533.39 g/mol
• Exact Mass: 531.95
• IUPAC Name: [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
• SMILES: CS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(OC(=O)c3ccccc3)c(Br)c2)s1
• InChI: InChI=1S/C20H13BrN4O5S2/c1-32(28,29)20-25-24-19(31-20)23-17(26)14(11-22)9-12-7-8-16(15(21)10-12)30-18(27)13-5-3-2-4-6-13/h2-10H,1H3,(H,23,24,26)
• InChIKey: RKSVSBBQAYTKPB-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 139.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate?

The IUPAC name of [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate (CID 171332808) is [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate.

What is the SMILES notation for [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate?

The canonical SMILES for [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate is CS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(OC(=O)c3ccccc3)c(Br)c2)s1.

What is the InChIKey of [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate?

The InChIKey is RKSVSBBQAYTKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O5S2/c1-32(28,29)20-25-24-19(31-20)23-17(26)14(11-22)9-12-7-8-16(15(21)10-12)30-18(27)13-5-3-2-4-6-13/h2-10H,1H3,(H,23,24,26).

What are the key properties of [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate?

[2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 533.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 171332808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).