[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

C28H17F2N3O4S — CID 135535973

About [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (PubChem CID 135535973) has the molecular formula C28H17F2N3O4S and a molecular weight of 529.52 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
• PubChem CID: 135535973
• Molecular Formula: C28H17F2N3O4S
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.09
• IUPAC Name: [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
• SMILES: N#C/C(=C(/O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)c1nc2ccccc2s1
• InChI: InChI=1S/C28H17F2N3O4S/c29-28(30)37-17-11-9-16(10-12-17)23-13-19(18-5-1-2-6-21(18)32-23)27(35)36-15-24(34)20(14-31)26-33-22-7-3-4-8-25(22)38-26/h1-13,28,34H,15H2/b24-20-
• InChIKey: NASWHKLUPNOCGB-GFMRDNFCSA-N
• XLogP: 6.76
• TPSA: 105.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?

The IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (CID 135535973) is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is N#C/C(=C(/O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12)c1nc2ccccc2s1.

What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?

The InChIKey is NASWHKLUPNOCGB-GFMRDNFCSA-N. The full InChI is InChI=1S/C28H17F2N3O4S/c29-28(30)37-17-11-9-16(10-12-17)23-13-19(18-5-1-2-6-21(18)32-23)27(35)36-15-24(34)20(14-31)26-33-22-7-3-4-8-25(22)38-26/h1-13,28,34H,15H2/b24-20-.

What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 135535973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).