5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C18H12Cl2N2O3S — CID 9037631

About 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 9037631) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
• PubChem CID: 9037631
• Molecular Formula: C18H12Cl2N2O3S
• Molecular Weight: 407.28 g/mol
• Exact Mass: 405.99
• IUPAC Name: 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
• SMILES: C#CCOc1c(Cl)cc(/C=C(\Cl)c2nc(-c3cccs3)no2)cc1OC
• InChI: InChI=1S/C18H12Cl2N2O3S/c1-3-6-24-16-12(19)8-11(10-14(16)23-2)9-13(20)18-21-17(22-25-18)15-5-4-7-26-15/h1,4-5,7-10H,6H2,2H3/b13-9-
• InChIKey: AWFYGPXJNQWTEU-LCYFTJDESA-N
• XLogP: 5.21
• TPSA: 57.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.28
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 9037631) is 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole is C#CCOc1c(Cl)cc(/C=C(\Cl)c2nc(-c3cccs3)no2)cc1OC.

What is the InChIKey of 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole?

The InChIKey is AWFYGPXJNQWTEU-LCYFTJDESA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c1-3-6-24-16-12(19)8-11(10-14(16)23-2)9-13(20)18-21-17(22-25-18)15-5-4-7-26-15/h1,4-5,7-10H,6H2,2H3/b13-9-.

What are the key properties of 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole?

5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 407.28 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 9037631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).