(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid

C17H14ClN3O4S — CID 8705837

About (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid

(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid (PubChem CID 8705837) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid
• PubChem CID: 8705837
• Molecular Formula: C17H14ClN3O4S
• Molecular Weight: 391.84 g/mol
• Exact Mass: 391.04
• IUPAC Name: (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid
• SMILES: CN(C)c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)o1
• InChI: InChI=1S/C17H14ClN3O4S/c1-21(2)14-8-7-12(24-14)9-13(16(22)23)26-17-20-19-15(25-17)10-3-5-11(18)6-4-10/h3-9H,1-2H3,(H,22,23)/b13-9-
• InChIKey: PPRJDMSSCFGQMN-LCYFTJDESA-N
• XLogP: 4.27
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.84
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid?

The IUPAC name of (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid (CID 8705837) is (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid is CN(C)c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)o1.

What is the InChIKey of (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid?

The InChIKey is PPRJDMSSCFGQMN-LCYFTJDESA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-21(2)14-8-7-12(24-14)9-13(16(22)23)26-17-20-19-15(25-17)10-3-5-11(18)6-4-10/h3-9H,1-2H3,(H,22,23)/b13-9-.

What are the key properties of (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid?

(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid has a molecular weight of 391.84 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 8705837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).