ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H18N4O4S2 — CID 162664321

IUPACethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3ccc(NC(C)=O)cc3)S2)nc1C
InChIInChI=1S/C19H18N4O4S2/c1-4-27-17(26)15-10(2)20-18(29-15)23-19-22-16(25)14(28-19)9-12-5-7-13(8-6-12)21-11(3)24/h5-9H,4H2,1-3H3,(H,21,24)(H,20,22,23,25)/b14-9-
InChIKeyLHZKZBOSYABQAT-ZROIWOOFSA-N
MW430.51 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 162664321) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID162664321
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Nameethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3ccc(NC(C)=O)cc3)S2)nc1C
InChIInChI=1S/C19H18N4O4S2/c1-4-27-17(26)15-10(2)20-18(29-15)23-19-22-16(25)14(28-19)9-12-5-7-13(8-6-12)21-11(3)24/h5-9H,4H2,1-3H3,(H,21,24)(H,20,22,23,25)/b14-9-
InChIKeyLHZKZBOSYABQAT-ZROIWOOFSA-N
XLogP3.48
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Ethyl 2-((4-fluorophenyl)amino)-4-methylthiazole-5-carboxylate
CID 935079
Ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
Methyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 972118
ethyl 4-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate
CID 2171196
Ethyl 2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2472130
Ethyl 2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 100253413
Ethyl 4-cyclopropyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
CID 118732504
Ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
CID 118732507
Ethyl 4-tert-butyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-5-carboxylate
CID 118732508
2-{2-[1-(2,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 647192
2-{2-[1-(2,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 656243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 162664321) is ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3ccc(NC(C)=O)cc3)S2)nc1C.
What is the InChIKey of ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LHZKZBOSYABQAT-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-4-27-17(26)15-10(2)20-18(29-15)23-19-22-16(25)14(28-19)9-12-5-7-13(8-6-12)21-11(3)24/h5-9H,4H2,1-3H3,(H,21,24)(H,20,22,23,25)/b14-9-.
What are the key properties of ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162664321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).