(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one

C21H21ClN2O2S — CID 9486685

IUPAC(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-4-24-20(25)19(13-15-7-5-6-8-18(15)26-14(2)3)27-21(24)23-17-11-9-16(22)10-12-17/h5-14H,4H2,1-3H3/b19-13+,23-21-
InChIKeyHCEXWLFBUVKPLW-DNLCFCFBSA-N
MW400.93 g/mol
LogP5.75
Rot. Bonds5

About (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 9486685) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID9486685
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-4-24-20(25)19(13-15-7-5-6-8-18(15)26-14(2)3)27-21(24)23-17-11-9-16(22)10-12-17/h5-14H,4H2,1-3H3/b19-13+,23-21-
InChIKeyHCEXWLFBUVKPLW-DNLCFCFBSA-N
XLogP5.75
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.75
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

4-[[(5E)-3-ethyl-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126073390
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486733
(5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486909
2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861571
3-(2-methoxyethyl)-2-phenylimino-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5204943
4-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764970
(5Z)-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126335285
(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126246325
2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126096949
(5Z)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436574
(2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841839
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485955

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 9486685) is (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is HCEXWLFBUVKPLW-DNLCFCFBSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-4-24-20(25)19(13-15-7-5-6-8-18(15)26-14(2)3)27-21(24)23-17-11-9-16(22)10-12-17/h5-14H,4H2,1-3H3/b19-13+,23-21-.
What are the key properties of (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.93 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).