(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C22H23FN2O2S — CID 126240616

IUPAC(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1
InChIInChI=1S/C22H23FN2O2S/c1-4-15(3)27-19-12-6-16(7-13-19)14-20-21(26)25(5-2)22(28-20)24-18-10-8-17(23)9-11-18/h6-15H,4-5H2,1-3H3/b20-14+,24-22-/t15-/m0/s1
InChIKeyZYIBDLRBAPHAAB-WWSBUSNJSA-N
MW398.50 g/mol
LogP5.63
Rot. Bonds6

About (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126240616) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID126240616
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1
InChIInChI=1S/C22H23FN2O2S/c1-4-15(3)27-19-12-6-16(7-13-19)14-20-21(26)25(5-2)22(28-20)24-18-10-8-17(23)9-11-18/h6-15H,4-5H2,1-3H3/b20-14+,24-22-/t15-/m0/s1
InChIKeyZYIBDLRBAPHAAB-WWSBUSNJSA-N
XLogP5.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126252018
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126253124
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126247204
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126244957
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126244976
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351916
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126254940
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126241653
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
2-[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126246110
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126245675

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126240616) is (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ZYIBDLRBAPHAAB-WWSBUSNJSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-4-15(3)27-19-12-6-16(7-13-19)14-20-21(26)25(5-2)22(28-20)24-18-10-8-17(23)9-11-18/h6-15H,4-5H2,1-3H3/b20-14+,24-22-/t15-/m0/s1.
What are the key properties of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 398.50 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126240616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).