(5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one

C21H20ClFN2O3S — CID 2366940

IUPAC(5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N/c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H20ClFN2O3S/c1-27-10-4-9-25-20(26)19(12-14-5-3-6-15(23)11-14)29-21(25)24-16-7-8-18(28-2)17(22)13-16/h3,5-8,11-13H,4,9-10H2,1-2H3/b19-12-,24-21+
InChIKeyDDVLEDHVUAGQDR-FAXOLUSMSA-N
MW434.92 g/mol
LogP5.13
Rot. Bonds7

About (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one

(5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one (PubChem CID 2366940) has the molecular formula C21H20ClFN2O3S and a molecular weight of 434.92 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one
PubChem CID2366940
Molecular FormulaC21H20ClFN2O3S
Molecular Weight434.92 g/mol
Exact Mass434.09
IUPAC Name(5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N/c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H20ClFN2O3S/c1-27-10-4-9-25-20(26)19(12-14-5-3-6-15(23)11-14)29-21(25)24-16-7-8-18(28-2)17(22)13-16/h3,5-8,11-13H,4,9-10H2,1-2H3/b19-12-,24-21+
InChIKeyDDVLEDHVUAGQDR-FAXOLUSMSA-N
XLogP5.13
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126016233
(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126230716
(5Z)-5-[(4-chlorophenyl)methylidene]-2-(2,3-dihydro-1H-inden-5-ylimino)-3-(3-methoxypropyl)-1,3-thiazolidin-4-one
CID 84583204
(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126087465
(5Z)-3-ethyl-5-[(3-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27408833
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244687
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 2720807
3-(2-methoxyethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5206727
3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3611924
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 5132180
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 126015790
(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242918

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one (CID 2366940) is (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N/c1ccc(OC)c(Cl)c1.
What is the InChIKey of (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one?
The InChIKey is DDVLEDHVUAGQDR-FAXOLUSMSA-N. The full InChI is InChI=1S/C21H20ClFN2O3S/c1-27-10-4-9-25-20(26)19(12-14-5-3-6-15(23)11-14)29-21(25)24-16-7-8-18(28-2)17(22)13-16/h3,5-8,11-13H,4,9-10H2,1-2H3/b19-12-,24-21+.
What are the key properties of (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one?
(5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one has a molecular weight of 434.92 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-chloro-4-methoxyphenyl)imino-5-[(3-fluorophenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2366940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).