4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C21H18ClN3O3S — CID 137131074

IUPAC4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESO=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H18ClN3O3S/c22-16-5-3-15(4-6-16)19(26)23-21-24-20(27)18(29-21)13-14-1-7-17(8-2-14)25-9-11-28-12-10-25/h1-8,13H,9-12H2,(H,23,24,26,27)/b18-13-
InChIKeyXVEPEABHDZJDNN-AQTBWJFISA-N
MW427.91 g/mol
LogP3.58
Rot. Bonds3

About 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137131074) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
PubChem CID137131074
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESO=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H18ClN3O3S/c22-16-5-3-15(4-6-16)19(26)23-21-24-20(27)18(29-21)13-14-1-7-17(8-2-14)25-9-11-28-12-10-25/h1-8,13H,9-12H2,(H,23,24,26,27)/b18-13-
InChIKeyXVEPEABHDZJDNN-AQTBWJFISA-N
XLogP3.58
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)imino-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137085874
(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841214
(5E)-2-(4-chlorophenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135642697
4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126921
4-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131145
(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126194305
methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135511500
(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one
CID 136961387
4-chloro-N-[(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124324
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 135447997
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137124358
(5Z)-2-(3-chlorophenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137079997

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The IUPAC name of 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137131074) is 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.
What is the SMILES notation for 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The canonical SMILES for 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The InChIKey is XVEPEABHDZJDNN-AQTBWJFISA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-16-5-3-15(4-6-16)19(26)23-21-24-20(27)18(29-21)13-14-1-7-17(8-2-14)25-9-11-28-12-10-25/h1-8,13H,9-12H2,(H,23,24,26,27)/b18-13-.
What are the key properties of 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 427.91 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137131074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).