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

C18H16N2O7S — CID 126135337

IUPAC(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C1=O
InChIInChI=1S/C18H16N2O7S/c1-25-8-7-19-17(21)16(28-18(19)22)10-12-4-6-15(27-12)13-9-11(20(23)24)3-5-14(13)26-2/h3-6,9-10H,7-8H2,1-2H3/b16-10+
InChIKeyQKERAACDCMEZIP-MHWRWJLKSA-N
MW404.40 g/mol
LogP3.55
Rot. Bonds7

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

(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126135337) has the molecular formula C18H16N2O7S and a molecular weight of 404.40 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126135337
Molecular FormulaC18H16N2O7S
Molecular Weight404.40 g/mol
Exact Mass404.07
IUPAC Name(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C1=O
InChIInChI=1S/C18H16N2O7S/c1-25-8-7-19-17(21)16(28-18(19)22)10-12-4-6-15(27-12)13-9-11(20(23)24)3-5-14(13)26-2/h3-6,9-10H,7-8H2,1-2H3/b16-10+
InChIKeyQKERAACDCMEZIP-MHWRWJLKSA-N
XLogP3.55
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6079167
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126020166
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665006
(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
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664629
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665646
(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 1001262
2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130603
(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1309754
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126155516
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126134507

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126135337) is (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C1=O.
What is the InChIKey of (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QKERAACDCMEZIP-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H16N2O7S/c1-25-8-7-19-17(21)16(28-18(19)22)10-12-4-6-15(27-12)13-9-11(20(23)24)3-5-14(13)26-2/h3-6,9-10H,7-8H2,1-2H3/b16-10+.
What are the key properties of (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 404.40 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126135337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).