ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C24H27N3O4S — CID 135478628

IUPACethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2/NC(=O)C(=Cc3ccc(N(CC)CC)cc3OC)S2)cc1
InChIInChI=1S/C24H27N3O4S/c1-5-27(6-2)19-13-10-17(20(15-19)30-4)14-21-22(28)26-24(32-21)25-18-11-8-16(9-12-18)23(29)31-7-3/h8-15H,5-7H2,1-4H3,(H,25,26,28)
InChIKeyAVWXIMPYLJOOOL-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.61
Rot. Bonds8

About ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135478628) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135478628
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2/NC(=O)C(=Cc3ccc(N(CC)CC)cc3OC)S2)cc1
InChIInChI=1S/C24H27N3O4S/c1-5-27(6-2)19-13-10-17(20(15-19)30-4)14-21-22(28)26-24(32-21)25-18-11-8-16(9-12-18)23(29)31-7-3/h8-15H,5-7H2,1-4H3,(H,25,26,28)
InChIKeyAVWXIMPYLJOOOL-UHFFFAOYSA-N
XLogP4.61
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166068
ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135518434
methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166137
ethyl 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166070
2-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948017
ethyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166063
(5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137138140
(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 136844847
ethyl 4-[[5-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135446510
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500973
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135501918
ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 135592423

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135478628) is ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/NC(=O)C(=Cc3ccc(N(CC)CC)cc3OC)S2)cc1.
What is the InChIKey of ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is AVWXIMPYLJOOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-5-27(6-2)19-13-10-17(20(15-19)30-4)14-21-22(28)26-24(32-21)25-18-11-8-16(9-12-18)23(29)31-7-3/h8-15H,5-7H2,1-4H3,(H,25,26,28).
What are the key properties of ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 453.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135478628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).