3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C10H9N3O4S — CID 74041457

IUPAC3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)N1CC
InChIInChI=1S/C10H9N3O4S/c1-2-12-9(14)7(18-10(12)11)5-6-3-4-8(17-6)13(15)16/h3-5,11H,2H2,1H3/b7-5?,11-10-
InChIKeyWCXVGKYBZZHZBY-PWYXNTHCSA-N
MW267.27 g/mol
LogP2.06
Rot. Bonds3

About 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one

3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 74041457) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID74041457
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)N1CC
InChIInChI=1S/C10H9N3O4S/c1-2-12-9(14)7(18-10(12)11)5-6-3-4-8(17-6)13(15)16/h3-5,11H,2H2,1H3/b7-5?,11-10-
InChIKeyWCXVGKYBZZHZBY-PWYXNTHCSA-N
XLogP2.06
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Related Compounds

(5Z)-3-ethyl-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23274908
(5E)-3-(3-methoxypropyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126252281
3-(hydroxymethyl)-5-[(5-nitrofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 165343235
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 23275202
N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 21231482
ethyl (2S)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023597
2-imino-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 76536956
(5E)-3-(naphthalen-1-ylmethyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21376655
4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one
CID 3276261
N-[(5Z)-3-methyl-5-[(5-nitrofuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 23275509
(5Z)-3-(4-hydroxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 142611766
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 74041457) is 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)N1CC.
What is the InChIKey of 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WCXVGKYBZZHZBY-PWYXNTHCSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-2-12-9(14)7(18-10(12)11)5-6-3-4-8(17-6)13(15)16/h3-5,11H,2H2,1H3/b7-5?,11-10-.
What are the key properties of 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 267.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-imino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 74041457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).