(2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

C18H14N4O3S — CID 18841798

IUPAC(2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1ccccn1
InChIInChI=1S/C18H14N4O3S/c1-21-17(23)15(26-18(21)20-16-11-4-5-12-19-16)10-6-8-13-7-2-3-9-14(13)22(24)25/h2-12H,1H3/b8-6+,15-10-,20-18+
InChIKeyMGCJWLSLLXLBDH-WFEDNSMJSA-N
MW366.40 g/mol
LogP3.78
Rot. Bonds4

About (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

(2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 18841798) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
PubChem CID18841798
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name(2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1ccccn1
InChIInChI=1S/C18H14N4O3S/c1-21-17(23)15(26-18(21)20-16-11-4-5-12-19-16)10-6-8-13-7-2-3-9-14(13)22(24)25/h2-12H,1H3/b8-6+,15-10-,20-18+
InChIKeyMGCJWLSLLXLBDH-WFEDNSMJSA-N
XLogP3.78
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
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 (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one (CID 18841798) is (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1ccccn1.
What is the InChIKey of (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is MGCJWLSLLXLBDH-WFEDNSMJSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-21-17(23)15(26-18(21)20-16-11-4-5-12-19-16)10-6-8-13-7-2-3-9-14(13)22(24)25/h2-12H,1H3/b8-6+,15-10-,20-18+.
What are the key properties of (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?
(2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 366.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-methyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18841798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).