(5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

C23H22ClN3O3S — CID 126179829

IUPAC(5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2Cl)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H22ClN3O3S/c1-2-27-22(29)20(15-16-6-3-4-9-19(16)24)31-23(27)25-18-8-5-7-17(14-18)21(28)26-10-12-30-13-11-26/h3-9,14-15H,2,10-13H2,1H3/b20-15+,25-23+
InChIKeyJSJAKBFJUHHNPY-NMQOHBJASA-N
MW455.97 g/mol
LogP4.44
Rot. Bonds4

About (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126179829) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID126179829
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name(5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2Cl)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H22ClN3O3S/c1-2-27-22(29)20(15-16-6-3-4-9-19(16)24)31-23(27)25-18-8-5-7-17(14-18)21(28)26-10-12-30-13-11-26/h3-9,14-15H,2,10-13H2,1H3/b20-15+,25-23+
InChIKeyJSJAKBFJUHHNPY-NMQOHBJASA-N
XLogP4.44
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126182150
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126165191
(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126166781
(5E)-3-ethyl-5-[(4-methoxy-2-methylphenyl)methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126177508
(5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[(3-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126159662
(5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126163346
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126158223
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126175384
(5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126167414
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846437
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126170731
(5Z)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436574

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126179829) is (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccccc2Cl)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is JSJAKBFJUHHNPY-NMQOHBJASA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-2-27-22(29)20(15-16-6-3-4-9-19(16)24)31-23(27)25-18-8-5-7-17(14-18)21(28)26-10-12-30-13-11-26/h3-9,14-15H,2,10-13H2,1H3/b20-15+,25-23+.
What are the key properties of (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
(5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 455.97 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126179829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).