3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H18N2O3S2 — CID 3656001

IUPAC3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C16H18N2O3S2/c1-2-3-4-5-9-17-15(19)14(23-16(17)22)11-12-7-6-8-13(10-12)18(20)21/h6-8,10-11H,2-5,9H2,1H3
InChIKeyPRFWMRWDRNOWGC-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.38
Rot. Bonds7

About 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3656001) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3656001
Molecular FormulaC16H18N2O3S2
Molecular Weight350.46 g/mol
Exact Mass350.08
IUPAC Name3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C16H18N2O3S2/c1-2-3-4-5-9-17-15(19)14(23-16(17)22)11-12-7-6-8-13(10-12)18(20)21/h6-8,10-11H,2-5,9H2,1H3
InChIKeyPRFWMRWDRNOWGC-UHFFFAOYSA-N
XLogP4.38
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6303359
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16963497
3-[(4-methylphenyl)methyl]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926271
3-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064
N-(4-methylphenyl)-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16963445
(5Z)-3-butyl-5-[(3-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 20834404
3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4296249
3-pentyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3828805
6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-hydroxy-5-nitrophenyl)hexanamide
CID 4758794

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3656001) is 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=S.
What is the InChIKey of 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PRFWMRWDRNOWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-2-3-4-5-9-17-15(19)14(23-16(17)22)11-12-7-6-8-13(10-12)18(20)21/h6-8,10-11H,2-5,9H2,1H3.
What are the key properties of 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 350.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3656001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).