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

C17H13N5O7S2 — CID 135542198

IUPACethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)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[N+](=O)[O-])S2)n1
InChIInChI=1S/C17H13N5O7S2/c1-2-29-14(23)6-10-8-30-16(18-10)20-17-19-15(24)13(31-17)5-9-3-4-11(21(25)26)7-12(9)22(27)28/h3-5,7-8H,2,6H2,1H3,(H,18,19,20,24)/b13-5+
InChIKeyWIYXDRUNQCBDGS-WLRTZDKTSA-N
MW463.45 g/mol
LogP2.96
Rot. Bonds7

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

ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 135542198) has the molecular formula C17H13N5O7S2 and a molecular weight of 463.45 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate
PubChem CID135542198
Molecular FormulaC17H13N5O7S2
Molecular Weight463.45 g/mol
Exact Mass463.03
IUPAC Nameethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)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[N+](=O)[O-])S2)n1
InChIInChI=1S/C17H13N5O7S2/c1-2-29-14(23)6-10-8-30-16(18-10)20-17-19-15(24)13(31-17)5-9-3-4-11(21(25)26)7-12(9)22(27)28/h3-5,7-8H,2,6H2,1H3,(H,18,19,20,24)/b13-5+
InChIKeyWIYXDRUNQCBDGS-WLRTZDKTSA-N
XLogP2.96
TPSA166.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)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-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate (CID 135542198) is ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)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-[(2,4-dinitrophenyl)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-[(2,4-dinitrophenyl)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[N+](=O)[O-])S2)n1.
What is the InChIKey of ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is WIYXDRUNQCBDGS-WLRTZDKTSA-N. The full InChI is InChI=1S/C17H13N5O7S2/c1-2-29-14(23)6-10-8-30-16(18-10)20-17-19-15(24)13(31-17)5-9-3-4-11(21(25)26)7-12(9)22(27)28/h3-5,7-8H,2,6H2,1H3,(H,18,19,20,24)/b13-5+.
What are the key properties of ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 463.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-[(5E)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 135542198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).