[2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate

C21H15ClN4O6S2 — CID 170913308

About [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate

[2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate (PubChem CID 170913308) has the molecular formula C21H15ClN4O6S2 and a molecular weight of 518.96 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate
• PubChem CID: 170913308
• Molecular Formula: C21H15ClN4O6S2
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.01
• IUPAC Name: [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc(Cl)c1OC(=O)c1ccccc1
• InChI: InChI=1S/C21H15ClN4O6S2/c1-31-16-10-12(9-15(22)17(16)32-19(28)13-6-4-3-5-7-13)8-14(11-23)18(27)24-20-25-26-21(33-20)34(2,29)30/h3-10H,1-2H3,(H,24,25,27)/b14-8-
• InChIKey: BGBMCVIMQGFFCI-ZSOIEALJSA-N
• XLogP: 3.37
• 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	518.96
LogP ≤ 5	3.37
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 [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate?

The IUPAC name of [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate (CID 170913308) is [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate.

What is the SMILES notation for [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate?

The canonical SMILES for [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc(Cl)c1OC(=O)c1ccccc1.

What is the InChIKey of [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate?

The InChIKey is BGBMCVIMQGFFCI-ZSOIEALJSA-N. The full InChI is InChI=1S/C21H15ClN4O6S2/c1-31-16-10-12(9-15(22)17(16)32-19(28)13-6-4-3-5-7-13)8-14(11-23)18(27)24-20-25-26-21(33-20)34(2,29)30/h3-10H,1-2H3,(H,24,25,27)/b14-8-.

What are the key properties of [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate?

[2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate has a molecular weight of 518.96 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] benzoate is sourced from PubChem (CID 170913308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).