(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C18H13Cl2FN2O2S — CID 137034544

IUPAC(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl
InChIInChI=1S/C18H13Cl2FN2O2S/c1-2-25-16-13(19)7-10(8-14(16)20)9-15-17(24)23-18(26-15)22-12-5-3-11(21)4-6-12/h3-9H,2H2,1H3,(H,22,23,24)/b15-9+
InChIKeyKMXSBAIESHCABC-OQLLNIDSSA-N
MW411.29 g/mol
LogP5.42
Rot. Bonds4

About (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137034544) has the molecular formula C18H13Cl2FN2O2S and a molecular weight of 411.29 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137034544
Molecular FormulaC18H13Cl2FN2O2S
Molecular Weight411.29 g/mol
Exact Mass410.01
IUPAC Name(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl
InChIInChI=1S/C18H13Cl2FN2O2S/c1-2-25-16-13(19)7-10(8-14(16)20)9-15-17(24)23-18(26-15)22-12-5-3-11(21)4-6-12/h3-9H,2H2,1H3,(H,22,23,24)/b15-9+
InChIKeyKMXSBAIESHCABC-OQLLNIDSSA-N
XLogP5.42
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
2-[2,6-dichloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137139067
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020424
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074100
2-[2,6-dichloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 137063961
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034485
(5E)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139414
(5E)-5-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050821
(5Z)-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075052
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079562
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074297
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137071676

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 137034544) is (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl.
What is the InChIKey of (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is KMXSBAIESHCABC-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H13Cl2FN2O2S/c1-2-25-16-13(19)7-10(8-14(16)20)9-15-17(24)23-18(26-15)22-12-5-3-11(21)4-6-12/h3-9H,2H2,1H3,(H,22,23,24)/b15-9+.
What are the key properties of (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 411.29 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137034544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).