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

C17H13N3O4S — CID 5292645

IUPAC(5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-13-8-6-12(7-9-13)19-16(21)15(25-17(19)18)10-11-4-2-3-5-14(11)20(22)23/h2-10,18H,1H3/b15-10+,18-17-
InChIKeyMPDGJFXRVIQTKR-RUCSPORFSA-N
MW355.38 g/mol
LogP3.66
Rot. Bonds4

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

(5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 5292645) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID5292645
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-13-8-6-12(7-9-13)19-16(21)15(25-17(19)18)10-11-4-2-3-5-14(11)20(22)23/h2-10,18H,1H3/b15-10+,18-17-
InChIKeyMPDGJFXRVIQTKR-RUCSPORFSA-N
XLogP3.66
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 5292645) is (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MPDGJFXRVIQTKR-RUCSPORFSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-24-13-8-6-12(7-9-13)19-16(21)15(25-17(19)18)10-11-4-2-3-5-14(11)20(22)23/h2-10,18H,1H3/b15-10+,18-17-.
What are the key properties of (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 355.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5292645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).