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

C22H17ClN4O6S2 — CID 171332954

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

[4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 171332954) has the molecular formula C22H17ClN4O6S2 and a molecular weight of 532.99 g/mol. Its IUPAC name is [4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
• PubChem CID: 171332954
• Molecular Formula: C22H17ClN4O6S2
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.03
• IUPAC Name: [4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
• SMILES: CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)s1
• InChI: InChI=1S/C22H17ClN4O6S2/c1-3-35(30,31)22-27-26-21(34-22)25-19(28)14(12-24)10-13-8-9-17(18(11-13)32-2)33-20(29)15-6-4-5-7-16(15)23/h4-11H,3H2,1-2H3,(H,25,26,28)
• InChIKey: HXHBTJQVZUUIEO-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	3.76
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-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate?

The IUPAC name of [4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 171332954) is [4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate.

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

The canonical SMILES for [4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate is CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)s1.

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

The InChIKey is HXHBTJQVZUUIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O6S2/c1-3-35(30,31)22-27-26-21(34-22)25-19(28)14(12-24)10-13-8-9-17(18(11-13)32-2)33-20(29)15-6-4-5-7-16(15)23/h4-11H,3H2,1-2H3,(H,25,26,28).

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

[4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 532.99 g/mol, XLogP of 3.76, 8 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-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 171332954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).