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

C15H11N3O4S — CID 155558812

IUPAC(5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C15H11N3O4S/c1-8-2-4-10(11(6-8)18(20)21)12-5-3-9(22-12)7-13-14(19)17-15(16)23-13/h2-7H,1H3,(H2,16,17,19)/b13-7+
InChIKeyAMQWJXRKJIUZAW-NTUHNPAUSA-N
MW329.34 g/mol
LogP3.30
Rot. Bonds3

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

(5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 155558812) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is (5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID155558812
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name(5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C15H11N3O4S/c1-8-2-4-10(11(6-8)18(20)21)12-5-3-9(22-12)7-13-14(19)17-15(16)23-13/h2-7H,1H3,(H2,16,17,19)/b13-7+
InChIKeyAMQWJXRKJIUZAW-NTUHNPAUSA-N
XLogP3.30
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.30
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)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 155558812) is (5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S1.
What is the InChIKey of (5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AMQWJXRKJIUZAW-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-8-2-4-10(11(6-8)18(20)21)12-5-3-9(22-12)7-13-14(19)17-15(16)23-13/h2-7H,1H3,(H2,16,17,19)/b13-7+.
What are the key properties of (5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 329.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-imino-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155558812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).