(5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C22H22FN3OS — CID 137076556

IUPAC(5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)cc1
InChIInChI=1S/C22H22FN3OS/c1-2-15-5-8-17(9-6-15)24-22-25-21(27)20(28-22)14-16-7-10-19(18(23)13-16)26-11-3-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25,27)/b20-14-
InChIKeyGEDIAFRCFYPWRC-ZHZULCJRSA-N
MW395.50 g/mol
LogP4.88
Rot. Bonds4

About (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137076556) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137076556
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name(5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)cc1
InChIInChI=1S/C22H22FN3OS/c1-2-15-5-8-17(9-6-15)24-22-25-21(27)20(28-22)14-16-7-10-19(18(23)13-16)26-11-3-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25,27)/b20-14-
InChIKeyGEDIAFRCFYPWRC-ZHZULCJRSA-N
XLogP4.88
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-fluorophenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137076549
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135475747
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
(5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831774
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
(5Z)-2-(4-ethylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522809
(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555437
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137060763
(5E)-2-(4-chlorophenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135642697
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135733044
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 137021162

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137076556) is (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)cc1.
What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GEDIAFRCFYPWRC-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-2-15-5-8-17(9-6-15)24-22-25-21(27)20(28-22)14-16-7-10-19(18(23)13-16)26-11-3-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25,27)/b20-14-.
What are the key properties of (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 395.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethylphenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137076556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).