2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C16H10N2O5S — CID 4854450

IUPAC2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C(C=c1[nH]c(=O)c(=Cc2cccc([N+](=O)[O-])c2)s1)c1ccco1
InChIInChI=1S/C16H10N2O5S/c19-12(13-5-2-6-23-13)9-15-17-16(20)14(24-15)8-10-3-1-4-11(7-10)18(21)22/h1-9H,(H,17,20)
InChIKeyNCYJFSAPZGVCCE-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.43
Rot. Bonds4

About 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4854450) has the molecular formula C16H10N2O5S and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID4854450
Molecular FormulaC16H10N2O5S
Molecular Weight342.33 g/mol
Exact Mass342.03
IUPAC Name2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C(C=c1[nH]c(=O)c(=Cc2cccc([N+](=O)[O-])c2)s1)c1ccco1
InChIInChI=1S/C16H10N2O5S/c19-12(13-5-2-6-23-13)9-15-17-16(20)14(24-15)8-10-3-1-4-11(7-10)18(21)22/h1-9H,(H,17,20)
InChIKeyNCYJFSAPZGVCCE-UHFFFAOYSA-N
XLogP1.43
TPSA106.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitro-4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 98392873
(2Z,5Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8830911
5-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 4827606
(2Z,5Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8830799
(2Z,5Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 167769929
1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 3118921
(2Z,5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 8830914
(2Z,5Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-5-(1,3-thiazol-5-ylmethylidene)-1,3-thiazolidin-4-one
CID 167945632
(2E,4E)-1-(furan-2-yl)-5-(3-nitrophenyl)penta-2,4-dien-1-one
CID 42643419
ethyl 5-[(E)-[(2Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrazole-3-carboxylate
CID 166359546
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 6388843
(2Z,5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 9034839

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 4854450) is 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is O=C(C=c1[nH]c(=O)c(=Cc2cccc([N+](=O)[O-])c2)s1)c1ccco1.
What is the InChIKey of 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NCYJFSAPZGVCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5S/c19-12(13-5-2-6-23-13)9-15-17-16(20)14(24-15)8-10-3-1-4-11(7-10)18(21)22/h1-9H,(H,17,20).
What are the key properties of 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 342.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-2-oxoethylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4854450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).