methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C23H17N3O6S — CID 6208319

IUPACmethyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)N2C)cc1
InChIInChI=1S/C23H17N3O6S/c1-25-21(27)20(33-23(25)24-15-9-7-14(8-10-15)22(28)31-2)13-16-11-12-19(32-16)17-5-3-4-6-18(17)26(29)30/h3-13H,1-2H3/b20-13+,24-23-
InChIKeyDSAIDMBFZZQYDM-PGBYLALNSA-N
MW463.47 g/mol
LogP4.88
Rot. Bonds5

About methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6208319) has the molecular formula C23H17N3O6S and a molecular weight of 463.47 g/mol. Its IUPAC name is methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID6208319
Molecular FormulaC23H17N3O6S
Molecular Weight463.47 g/mol
Exact Mass463.08
IUPAC Namemethyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)N2C)cc1
InChIInChI=1S/C23H17N3O6S/c1-25-21(27)20(33-23(25)24-15-9-7-14(8-10-15)22(28)31-2)13-16-11-12-19(32-16)17-5-3-4-6-18(17)26(29)30/h3-13H,1-2H3/b20-13+,24-23-
InChIKeyDSAIDMBFZZQYDM-PGBYLALNSA-N
XLogP4.88
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 126173878
methyl 4-[[(5E)-3-methyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 126176859
methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 126163262
methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485316
methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834784
methyl 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841206
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111683
(5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 21206963
methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4643100
2-imino-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 76536956
methyl 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 126223148
2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6208319) is methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is DSAIDMBFZZQYDM-PGBYLALNSA-N. The full InChI is InChI=1S/C23H17N3O6S/c1-25-21(27)20(33-23(25)24-15-9-7-14(8-10-15)22(28)31-2)13-16-11-12-19(32-16)17-5-3-4-6-18(17)26(29)30/h3-13H,1-2H3/b20-13+,24-23-.
What are the key properties of methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 463.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6208319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).