(5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C12H12N2O6S — CID 126252281

IUPAC(5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])o2)C1=O
InChIInChI=1S/C12H12N2O6S/c1-19-6-2-5-13-11(15)9(21-12(13)16)7-8-3-4-10(20-8)14(17)18/h3-4,7H,2,5-6H2,1H3/b9-7+
InChIKeyDXFDHYNZUQIPIQ-VQHVLOKHSA-N
MW312.30 g/mol
LogP2.26
Rot. Bonds6

About (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126252281) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126252281
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name(5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])o2)C1=O
InChIInChI=1S/C12H12N2O6S/c1-19-6-2-5-13-11(15)9(21-12(13)16)7-8-3-4-10(20-8)14(17)18/h3-4,7H,2,5-6H2,1H3/b9-7+
InChIKeyDXFDHYNZUQIPIQ-VQHVLOKHSA-N
XLogP2.26
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23274908
(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126128982
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126241885
(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126135337
3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 74041457
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
(5E)-3-(naphthalen-1-ylmethyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21376655
N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 21231482
ethyl 4-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126243843
3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 165343235
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126130635
4-chloro-3-[5-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126258775

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126252281) is (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])o2)C1=O.
What is the InChIKey of (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DXFDHYNZUQIPIQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-19-6-2-5-13-11(15)9(21-12(13)16)7-8-3-4-10(20-8)14(17)18/h3-4,7H,2,5-6H2,1H3/b9-7+.
What are the key properties of (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 312.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126252281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).