(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C20H19N3O3S — CID 70688719

IUPAC(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-14(2)13-22-19(24)18(12-15-8-10-17(11-9-15)23(25)26)27-20(22)21-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b18-12-,21-20+
InChIKeySPACTINWUHOADR-UMWYYCSLSA-N
MW381.46 g/mol
LogP4.85
Rot. Bonds5

About (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 70688719) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID70688719
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-14(2)13-22-19(24)18(12-15-8-10-17(11-9-15)23(25)26)27-20(22)21-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b18-12-,21-20+
InChIKeySPACTINWUHOADR-UMWYYCSLSA-N
XLogP4.85
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 70688719) is (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is SPACTINWUHOADR-UMWYYCSLSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-14(2)13-22-19(24)18(12-15-8-10-17(11-9-15)23(25)26)27-20(22)21-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b18-12-,21-20+.
What are the key properties of (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 381.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 70688719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).