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

C14H8ClN3O4S — CID 154792145

IUPAC(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1
InChIInChI=1S/C14H8ClN3O4S/c15-10-5-7(18(20)21)1-3-9(10)11-4-2-8(22-11)6-12-13(19)17-14(16)23-12/h1-6H,(H2,16,17,19)/b12-6+
InChIKeyUXBYECZJGLSKMF-WUXMJOGZSA-N
MW349.76 g/mol
LogP3.65
Rot. Bonds3

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

(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154792145) has the molecular formula C14H8ClN3O4S and a molecular weight of 349.76 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID154792145
Molecular FormulaC14H8ClN3O4S
Molecular Weight349.76 g/mol
Exact Mass348.99
IUPAC Name(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1
InChIInChI=1S/C14H8ClN3O4S/c15-10-5-7(18(20)21)1-3-9(10)11-4-2-8(22-11)6-12-13(19)17-14(16)23-12/h1-6H,(H2,16,17,19)/b12-6+
InChIKeyUXBYECZJGLSKMF-WUXMJOGZSA-N
XLogP3.65
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 53.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154792145) is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1.
What is the InChIKey of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is UXBYECZJGLSKMF-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H8ClN3O4S/c15-10-5-7(18(20)21)1-3-9(10)11-4-2-8(22-11)6-12-13(19)17-14(16)23-12/h1-6H,(H2,16,17,19)/b12-6+.
What are the key properties of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 349.76 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154792145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).