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

C13H12N2O3S2 — CID 50870184

IUPAC(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C13H12N2O3S2/c1-2-6-14-12(16)11(20-13(14)19)8-9-4-3-5-10(7-9)15(17)18/h3-5,7-8H,2,6H2,1H3/b11-8+
InChIKeyHGZUORLDHMXCSH-DHZHZOJOSA-N
MW308.38 g/mol
LogP3.21
Rot. Bonds4

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

(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870184) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50870184
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C13H12N2O3S2/c1-2-6-14-12(16)11(20-13(14)19)8-9-4-3-5-10(7-9)15(17)18/h3-5,7-8H,2,6H2,1H3/b11-8+
InChIKeyHGZUORLDHMXCSH-DHZHZOJOSA-N
XLogP3.21
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', '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
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
3-[(4-methylphenyl)methyl]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926271
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-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
N-(4-methylphenyl)-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16963445
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351031
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2255655

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870184) is (5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S.
What is the InChIKey of (5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HGZUORLDHMXCSH-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-2-6-14-12(16)11(20-13(14)19)8-9-4-3-5-10(7-9)15(17)18/h3-5,7-8H,2,6H2,1H3/b11-8+.
What are the key properties of (5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 308.38 g/mol, XLogP of 3.21, 4 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-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).