ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate

C17H14N4O5S2 — CID 135542193

IUPACethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(/N=C2/NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)n1
InChIInChI=1S/C17H14N4O5S2/c1-2-26-14(22)8-11-9-27-16(18-11)20-17-19-15(23)13(28-17)7-10-3-5-12(6-4-10)21(24)25/h3-7,9H,2,8H2,1H3,(H,18,19,20,23)/b13-7+
InChIKeyRZFVIQFEMVJNFN-NTUHNPAUSA-N
MW418.46 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 135542193) has the molecular formula C17H14N4O5S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate
PubChem CID135542193
Molecular FormulaC17H14N4O5S2
Molecular Weight418.46 g/mol
Exact Mass418.04
IUPAC Nameethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(/N=C2/NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)n1
InChIInChI=1S/C17H14N4O5S2/c1-2-26-14(22)8-11-9-27-16(18-11)20-17-19-15(23)13(28-17)7-10-3-5-12(6-4-10)21(24)25/h3-7,9H,2,8H2,1H3,(H,18,19,20,23)/b13-7+
InChIKeyRZFVIQFEMVJNFN-NTUHNPAUSA-N
XLogP3.05
TPSA123.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate (CID 135542193) is ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(/N=C2/NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)n1.
What is the InChIKey of ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is RZFVIQFEMVJNFN-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H14N4O5S2/c1-2-26-14(22)8-11-9-27-16(18-11)20-17-19-15(23)13(28-17)7-10-3-5-12(6-4-10)21(24)25/h3-7,9H,2,8H2,1H3,(H,18,19,20,23)/b13-7+.
What are the key properties of ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 418.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 135542193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).