[4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate

C20H16N4O7S2 — CID 170910899

About [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 170910899) has the molecular formula C20H16N4O7S2 and a molecular weight of 488.50 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
• PubChem CID: 170910899
• Molecular Formula: C20H16N4O7S2
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.05
• IUPAC Name: [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
• SMILES: CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)n1
• InChI: InChI=1S/C20H16N4O7S2/c1-3-33(27,28)20-23-19(32-24-20)22-17(25)13(11-21)9-12-6-7-14(16(10-12)29-2)31-18(26)15-5-4-8-30-15/h4-10H,3H2,1-2H3,(H,22,23,24,25)/b13-9-
• InChIKey: CFXCUTSEJRVDHP-LCYFTJDESA-N
• XLogP: 2.70
• TPSA: 161.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate?

The IUPAC name of [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate (CID 170910899) is [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate.

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

The canonical SMILES for [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate is CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)n1.

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

The InChIKey is CFXCUTSEJRVDHP-LCYFTJDESA-N. The full InChI is InChI=1S/C20H16N4O7S2/c1-3-33(27,28)20-23-19(32-24-20)22-17(25)13(11-21)9-12-6-7-14(16(10-12)29-2)31-18(26)15-5-4-8-30-15/h4-10H,3H2,1-2H3,(H,22,23,24,25)/b13-9-.

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

[4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 170910899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).