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

C15H16N2O3S2 — CID 6303359

IUPAC(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C15H16N2O3S2/c1-2-3-4-8-16-14(18)13(22-15(16)21)10-11-6-5-7-12(9-11)17(19)20/h5-7,9-10H,2-4,8H2,1H3/b13-10+
InChIKeyIXADVYUUICIPJR-JLHYYAGUSA-N
MW336.44 g/mol
LogP3.99
Rot. Bonds6

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

(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6303359) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6303359
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C15H16N2O3S2/c1-2-3-4-8-16-14(18)13(22-15(16)21)10-11-6-5-7-12(9-11)17(19)20/h5-7,9-10H,2-4,8H2,1H3/b13-10+
InChIKeyIXADVYUUICIPJR-JLHYYAGUSA-N
XLogP3.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.99
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

3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
(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
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)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16963497
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-pentyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3828805
3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4296249
3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16629723

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6303359) is (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S.
What is the InChIKey of (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IXADVYUUICIPJR-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-2-3-4-8-16-14(18)13(22-15(16)21)10-11-6-5-7-12(9-11)17(19)20/h5-7,9-10H,2-4,8H2,1H3/b13-10+.
What are the key properties of (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 336.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6303359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).