(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C18H16N2O6S — CID 126020166

IUPAC(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)o1
InChIInChI=1S/C18H16N2O6S/c1-10(2)19-17(21)16(27-18(19)22)9-12-5-7-15(26-12)13-8-11(20(23)24)4-6-14(13)25-3/h4-10H,1-3H3/b16-9+
InChIKeyBONATUXEGFPDPP-CXUHLZMHSA-N
MW388.40 g/mol
LogP4.31
Rot. Bonds5

About (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126020166) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID126020166
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)o1
InChIInChI=1S/C18H16N2O6S/c1-10(2)19-17(21)16(27-18(19)22)9-12-5-7-15(26-12)13-8-11(20(23)24)4-6-14(13)25-3/h4-10H,1-3H3/b16-9+
InChIKeyBONATUXEGFPDPP-CXUHLZMHSA-N
XLogP4.31
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126135337
(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6079167
methyl (2R)-2-[(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126077582
(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 1001262
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6115145
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665006
2-(4-fluorophenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135464063
(5Z)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137100069
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643272
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111683

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126020166) is (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)o1.
What is the InChIKey of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is BONATUXEGFPDPP-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-10(2)19-17(21)16(27-18(19)22)9-12-5-7-15(26-12)13-8-11(20(23)24)4-6-14(13)25-3/h4-10H,1-3H3/b16-9+.
What are the key properties of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 388.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126020166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).