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

C18H16N2O4S — CID 9485316

IUPACmethyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(C)o3)C(=O)N2C)cc1
InChIInChI=1S/C18H16N2O4S/c1-11-4-9-14(24-11)10-15-16(21)20(2)18(25-15)19-13-7-5-12(6-8-13)17(22)23-3/h4-10H,1-3H3/b15-10+,19-18+
InChIKeyZJOAVUUKUXGIHI-YYWHJSAJSA-N
MW356.40 g/mol
LogP3.61
Rot. Bonds3

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

methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 9485316) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID9485316
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(C)o3)C(=O)N2C)cc1
InChIInChI=1S/C18H16N2O4S/c1-11-4-9-14(24-11)10-15-16(21)20(2)18(25-15)19-13-7-5-12(6-8-13)17(22)23-3/h4-10H,1-3H3/b15-10+,19-18+
InChIKeyZJOAVUUKUXGIHI-YYWHJSAJSA-N
XLogP3.61
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(4-methoxyphenyl)imino-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 73385393
methyl 4-[[(5E)-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208319
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 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4643100
methyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6388617
methyl 4-[[(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6144938
methyl 4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3733222
ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208084
methyl 3-[[5-[(4,5-dibromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4035115
methyl 4-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6210406
3-ethyl-2-(4-methoxyphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 9485316) is methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-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-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(C)o3)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is ZJOAVUUKUXGIHI-YYWHJSAJSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-4-9-14(24-11)10-15-16(21)20(2)18(25-15)19-13-7-5-12(6-8-13)17(22)23-3/h4-10H,1-3H3/b15-10+,19-18+.
What are the key properties of methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 356.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5E)-3-methyl-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 9485316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).