3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C23H20N4O4S — CID 170918557

About 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 170918557) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
• PubChem CID: 170918557
• Molecular Formula: C23H20N4O4S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.12
• IUPAC Name: 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
• SMILES: N#C/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)Nc1nnc(C2CCCCC2)s1
• InChI: InChI=1S/C23H20N4O4S/c24-13-17(20(28)25-23-27-26-21(32-23)14-5-2-1-3-6-14)12-18-9-10-19(31-18)15-7-4-8-16(11-15)22(29)30/h4,7-12,14H,1-3,5-6H2,(H,29,30)(H,25,27,28)/b17-12-
• InChIKey: WUAJZNJMAJGKET-ATVHPVEESA-N
• XLogP: 5.09
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 170918557) is 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is N#C/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)Nc1nnc(C2CCCCC2)s1.

What is the InChIKey of 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The InChIKey is WUAJZNJMAJGKET-ATVHPVEESA-N. The full InChI is InChI=1S/C23H20N4O4S/c24-13-17(20(28)25-23-27-26-21(32-23)14-5-2-1-3-6-14)12-18-9-10-19(31-18)15-7-4-8-16(11-15)22(29)30/h4,7-12,14H,1-3,5-6H2,(H,29,30)(H,25,27,28)/b17-12-.

What are the key properties of 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 448.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 170918557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).