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

C25H24N4O6S2 — CID 170913554

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

[4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate (PubChem CID 170913554) has the molecular formula C25H24N4O6S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
• PubChem CID: 170913554
• Molecular Formula: C25H24N4O6S2
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.11
• IUPAC Name: [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H24N4O6S2/c1-25(2,3)18-9-7-16(8-10-18)22(31)35-19-11-6-15(13-20(19)34-4)12-17(14-26)21(30)27-23-28-29-24(36-23)37(5,32)33/h6-13H,1-5H3,(H,27,28,30)/b17-12-
• InChIKey: QZVIINHTZSRMQS-ATVHPVEESA-N
• XLogP: 4.01
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.01
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-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate?

The IUPAC name of [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate (CID 170913554) is [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate.

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

The canonical SMILES for [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is QZVIINHTZSRMQS-ATVHPVEESA-N. The full InChI is InChI=1S/C25H24N4O6S2/c1-25(2,3)18-9-7-16(8-10-18)22(31)35-19-11-6-15(13-20(19)34-4)12-17(14-26)21(30)27-23-28-29-24(36-23)37(5,32)33/h6-13H,1-5H3,(H,27,28,30)/b17-12-.

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

[4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate has a molecular weight of 540.62 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 170913554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).