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

C16H11N2O4S- — CID 135765879

IUPAC2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCc1ccc(/C=C2/S/C(=N/c3ccccc3C(=O)[O-])NC2=O)o1
InChIInChI=1S/C16H12N2O4S/c1-9-6-7-10(22-9)8-13-14(19)18-16(23-13)17-12-5-3-2-4-11(12)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)/p-1/b13-8+
InChIKeyHLYYKJOXRGSKMF-MDWZMJQESA-M
MW327.34 g/mol
LogP1.84
Rot. Bonds3

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

2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135765879) has the molecular formula C16H11N2O4S- and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135765879
Molecular FormulaC16H11N2O4S-
Molecular Weight327.34 g/mol
Exact Mass327.04
IUPAC Name2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCc1ccc(/C=C2/S/C(=N/c3ccccc3C(=O)[O-])NC2=O)o1
InChIInChI=1S/C16H12N2O4S/c1-9-6-7-10(22-9)8-13-14(19)18-16(23-13)17-12-5-3-2-4-11(12)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)/p-1/b13-8+
InChIKeyHLYYKJOXRGSKMF-MDWZMJQESA-M
XLogP1.84
TPSA94.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135522961
(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135834294
2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135594472
2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765922
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765870
2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765930
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135563085
(5E)-2-(4-butylphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135404496
methyl 2-[[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834784
(5E)-2-(3-chloro-4-fluorophenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135766127
2-chloro-5-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 135980728
2-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 136825987

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135765879) is 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is Cc1ccc(/C=C2/S/C(=N/c3ccccc3C(=O)[O-])NC2=O)o1.
What is the InChIKey of 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is HLYYKJOXRGSKMF-MDWZMJQESA-M. The full InChI is InChI=1S/C16H12N2O4S/c1-9-6-7-10(22-9)8-13-14(19)18-16(23-13)17-12-5-3-2-4-11(12)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)/p-1/b13-8+.
What are the key properties of 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 327.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135765879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).