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

C17H15N3O3S2 — CID 162666017

IUPACethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3ccccc3)S2)nc1C
InChIInChI=1S/C17H15N3O3S2/c1-3-23-15(22)13-10(2)18-16(25-13)20-17-19-14(21)12(24-17)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19,20,21)/b12-9-
InChIKeyXNCXGDNYSDDQKE-XFXZXTDPSA-N
MW373.46 g/mol
LogP3.52
Rot. Bonds4

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

ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 162666017) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID162666017
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Nameethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3ccccc3)S2)nc1C
InChIInChI=1S/C17H15N3O3S2/c1-3-23-15(22)13-10(2)18-16(25-13)20-17-19-14(21)12(24-17)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19,20,21)/b12-9-
InChIKeyXNCXGDNYSDDQKE-XFXZXTDPSA-N
XLogP3.52
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-methyl-2-[(E)-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazole-5-carboxylate
CID 155550874
ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 136766432
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
(2Z,5Z)-2-(1,3-benzothiazol-2-ylimino)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135981983
ethyl 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166070
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533
ethyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166063
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941424
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
ethyl 4-methyl-2-[(E)-(4-oxo-1,3-selenazolidin-2-ylidene)amino]-1,3-thiazole-5-carboxylate
CID 162674389
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 162666017) is ethyl 2-[(E)-[(5Z)-5-benzylidene-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-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-[(5Z)-5-benzylidene-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/c3ccccc3)S2)nc1C.
What is the InChIKey of ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is XNCXGDNYSDDQKE-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-3-23-15(22)13-10(2)18-16(25-13)20-17-19-14(21)12(24-17)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19,20,21)/b12-9-.
What are the key properties of ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162666017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).