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

C21H15BrN4O5S2 — CID 170913876

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

[2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 170913876) has the molecular formula C21H15BrN4O5S2 and a molecular weight of 547.41 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
• PubChem CID: 170913876
• Molecular Formula: C21H15BrN4O5S2
• Molecular Weight: 547.41 g/mol
• Exact Mass: 545.97
• IUPAC Name: [2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2Br)cc1
• InChI: InChI=1S/C21H15BrN4O5S2/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)24-20-25-26-21(32-20)33(2,29)30/h3-10H,1-2H3,(H,24,25,27)/b15-9-
• InChIKey: LVGPJVXDNMXMFV-DHDCSXOGSA-N
• XLogP: 3.78
• 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	547.41
LogP ≤ 5	3.78
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': '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-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?

The IUPAC name of [2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 170913876) is [2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2Br)cc1.

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

The InChIKey is LVGPJVXDNMXMFV-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H15BrN4O5S2/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)24-20-25-26-21(32-20)33(2,29)30/h3-10H,1-2H3,(H,24,25,27)/b15-9-.

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

[2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 547.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 170913876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).