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

C17H15N5O5S2 — CID 136766432

IUPACethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NN=C2NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)nc1C
InChIInChI=1S/C17H15N5O5S2/c1-3-27-15(24)13-9(2)18-16(29-13)20-21-17-19-14(23)12(28-17)8-10-4-6-11(7-5-10)22(25)26/h4-8H,3H2,1-2H3,(H,18,20)(H,19,21,23)/b12-8+
InChIKeyQTTBBTAPWAAFNE-XYOKQWHBSA-N
MW433.47 g/mol
LogP3.12
Rot. Bonds6

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

ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (PubChem CID 136766432) has the molecular formula C17H15N5O5S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
PubChem CID136766432
Molecular FormulaC17H15N5O5S2
Molecular Weight433.47 g/mol
Exact Mass433.05
IUPAC Nameethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NN=C2NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)nc1C
InChIInChI=1S/C17H15N5O5S2/c1-3-27-15(24)13-9(2)18-16(29-13)20-21-17-19-14(23)12(28-17)8-10-4-6-11(7-5-10)22(25)26/h4-8H,3H2,1-2H3,(H,18,20)(H,19,21,23)/b12-8+
InChIKeyQTTBBTAPWAAFNE-XYOKQWHBSA-N
XLogP3.12
TPSA135.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 162666017
5-[(4-nitrophenyl)methylidene]-2-(phenylhydrazinylidene)-1,3-thiazolidin-4-one
CID 135416195
(2Z,5E)-5-[(4-nitrophenyl)methylidene]-2-(phenylhydrazinylidene)-1,3-thiazolidin-4-one
CID 136913826
ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 2918411
N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 135445084
3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid
CID 135404662
methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834827
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3562990
ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate chloride
CID 5351418
methyl 2-hydroxy-5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175213
ethyl 2-[(2Z)-2-[(4-ethoxycarbonylphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 124748851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NN=C2NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is QTTBBTAPWAAFNE-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H15N5O5S2/c1-3-27-15(24)13-9(2)18-16(29-13)20-21-17-19-14(23)12(28-17)8-10-4-6-11(7-5-10)22(25)26/h4-8H,3H2,1-2H3,(H,18,20)(H,19,21,23)/b12-8+.
What are the key properties of ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 433.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 136766432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).