[4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate

C21H15FN4O6S2 — CID 171332786

About [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate

[4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 171332786) has the molecular formula C21H15FN4O6S2 and a molecular weight of 502.51 g/mol. Its IUPAC name is [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate
• PubChem CID: 171332786
• Molecular Formula: C21H15FN4O6S2
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.04
• IUPAC Name: [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OC(=O)c1ccccc1F
• InChI: InChI=1S/C21H15FN4O6S2/c1-31-17-10-12(7-8-16(17)32-19(28)14-5-3-4-6-15(14)22)9-13(11-23)18(27)24-20-25-26-21(33-20)34(2,29)30/h3-10H,1-2H3,(H,24,25,27)
• InChIKey: UCMYWTPAXHTWNW-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate?

The IUPAC name of [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate (CID 171332786) is [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate.

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

The canonical SMILES for [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate is COc1cc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OC(=O)c1ccccc1F.

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

The InChIKey is UCMYWTPAXHTWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O6S2/c1-31-17-10-12(7-8-16(17)32-19(28)14-5-3-4-6-15(14)22)9-13(11-23)18(27)24-20-25-26-21(33-20)34(2,29)30/h3-10H,1-2H3,(H,24,25,27).

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

[4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 502.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 171332786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).