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

C21H15ClN4O5S2 — CID 171332209

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

[2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 171332209) has the molecular formula C21H15ClN4O5S2 and a molecular weight of 502.96 g/mol. Its IUPAC name is [2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
• PubChem CID: 171332209
• Molecular Formula: C21H15ClN4O5S2
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.02
• IUPAC Name: [2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)cc2Cl)cc1
• InChI: InChI=1S/C21H15ClN4O5S2/c1-12-3-6-14(7-4-12)19(28)31-17-8-5-13(10-16(17)22)9-15(11-23)18(27)24-20-25-21(26-32-20)33(2,29)30/h3-10H,1-2H3,(H,24,25,26,27)
• InChIKey: HNUFHOZJRSGVGK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 139.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	3.67
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 171332209) is [2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)cc2Cl)cc1.

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

The InChIKey is HNUFHOZJRSGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O5S2/c1-12-3-6-14(7-4-12)19(28)31-17-8-5-13(10-16(17)22)9-15(11-23)18(27)24-20-25-21(26-32-20)33(2,29)30/h3-10H,1-2H3,(H,24,25,26,27).

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

[2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 502.96 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 171332209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).