5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H15ClFN3O2S — CID 31761237

IUPAC5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESC=CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H15ClFN3O2S/c1-2-11-27-16-9-3-13(4-10-16)12-17(21)19-24-25-20(28-19)18(26)23-15-7-5-14(22)6-8-15/h2-10,12H,1,11H2,(H,23,26)/b17-12-
InChIKeyYAVVEVQFQRYALC-ATVHPVEESA-N
MW415.88 g/mol
LogP5.23
Rot. Bonds7

About 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 31761237) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID31761237
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC Name5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESC=CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H15ClFN3O2S/c1-2-11-27-16-9-3-13(4-10-16)12-17(21)19-24-25-20(28-19)18(26)23-15-7-5-14(22)6-8-15/h2-10,12H,1,11H2,(H,23,26)/b17-12-
InChIKeyYAVVEVQFQRYALC-ATVHPVEESA-N
XLogP5.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 31761237) is 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is C=CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YAVVEVQFQRYALC-ATVHPVEESA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c1-2-11-27-16-9-3-13(4-10-16)12-17(21)19-24-25-20(28-19)18(26)23-15-7-5-14(22)6-8-15/h2-10,12H,1,11H2,(H,23,26)/b17-12-.
What are the key properties of 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 31761237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).