methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H23N3O3S — CID 137166137

IUPACmethyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN(CC)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)NC2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-25(5-2)18-12-6-15(7-13-18)14-19-20(26)24-22(29-19)23-17-10-8-16(9-11-17)21(27)28-3/h6-14H,4-5H2,1-3H3,(H,23,24,26)/b19-14-
InChIKeyPISHPWBWBKWBIE-RGEXLXHISA-N
MW409.51 g/mol
LogP4.21
Rot. Bonds6

About methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 137166137) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID137166137
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namemethyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN(CC)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)NC2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-25(5-2)18-12-6-15(7-13-18)14-19-20(26)24-22(29-19)23-17-10-8-16(9-11-17)21(27)28-3/h6-14H,4-5H2,1-3H3,(H,23,24,26)/b19-14-
InChIKeyPISHPWBWBKWBIE-RGEXLXHISA-N
XLogP4.21
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
methyl 4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135426200
methyl 4-[[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642729
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
(5Z)-5-benzylidene-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135766043
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
methyl 4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 137064708
2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523257

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 137166137) is methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN(CC)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)NC2=O)cc1.
What is the InChIKey of methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is PISHPWBWBKWBIE-RGEXLXHISA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-25(5-2)18-12-6-15(7-13-18)14-19-20(26)24-22(29-19)23-17-10-8-16(9-11-17)21(27)28-3/h6-14H,4-5H2,1-3H3,(H,23,24,26)/b19-14-.
What are the key properties of methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 137166137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).