1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid

C45H29F7N6O9S2 — CID 145473265

IUPAC1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C23H16F3N3O5S.C22H13F4N3O4S/c1-33-18-7-12(8-19-20(30)28-22(35-19)29-10-14(11-29)21(31)32)2-5-17(18)34-16-4-3-13(9-27)6-15(16)23(24,25)26;23-15-6-11(7-18-19(30)28-21(34-18)29-9-13(10-29)20(31)32)1-4-17(15)33-16-3-2-12(8-27)5-14(16)22(24,25)26/h2-8,14H,10-11H2,1H3,(H,31,32);1-7,13H,9-10H2,(H,31,32)/b19-8-;18-7-
InChIKeyZVAAUDWTMZDSJV-JNADVYDPSA-N
MW994.88 g/mol
LogP8.86
Rot. Bonds9

About 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid

1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (PubChem CID 145473265) has the molecular formula C45H29F7N6O9S2 and a molecular weight of 994.88 g/mol. Its IUPAC name is 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
PubChem CID145473265
Molecular FormulaC45H29F7N6O9S2
Molecular Weight994.88 g/mol
Exact Mass994.13
IUPAC Name1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C23H16F3N3O5S.C22H13F4N3O4S/c1-33-18-7-12(8-19-20(30)28-22(35-19)29-10-14(11-29)21(31)32)2-5-17(18)34-16-4-3-13(9-27)6-15(16)23(24,25)26;23-15-6-11(7-18-19(30)28-21(34-18)29-9-13(10-29)20(31)32)1-4-17(15)33-16-3-2-12(8-27)5-14(16)22(24,25)26/h2-8,14H,10-11H2,1H3,(H,31,32);1-7,13H,9-10H2,(H,31,32)/b19-8-;18-7-
InChIKeyZVAAUDWTMZDSJV-JNADVYDPSA-N
XLogP8.86
TPSA215.21 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.88
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (CID 145473265) is 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is COc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The InChIKey is ZVAAUDWTMZDSJV-JNADVYDPSA-N. The full InChI is InChI=1S/C23H16F3N3O5S.C22H13F4N3O4S/c1-33-18-7-12(8-19-20(30)28-22(35-19)29-10-14(11-29)21(31)32)2-5-17(18)34-16-4-3-13(9-27)6-15(16)23(24,25)26;23-15-6-11(7-18-19(30)28-21(34-18)29-9-13(10-29)20(31)32)1-4-17(15)33-16-3-2-12(8-27)5-14(16)22(24,25)26/h2-8,14H,10-11H2,1H3,(H,31,32);1-7,13H,9-10H2,(H,31,32)/b19-8-;18-7-.
What are the key properties of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid has a molecular weight of 994.88 g/mol, XLogP of 8.86, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 145473265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).