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

C18H14N2O3S2 — CID 5499465

IUPAC(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)c(C)c1
InChIInChI=1S/C18H14N2O3S2/c1-11-3-8-15(12(2)9-11)19-17(21)16(25-18(19)24)10-13-4-6-14(7-5-13)20(22)23/h3-10H,1-2H3/b16-10+
InChIKeyHZXLSEVSEURQIW-MHWRWJLKSA-N
MW370.46 g/mol
LogP4.62
Rot. Bonds3

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

(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5499465) has the molecular formula C18H14N2O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5499465
Molecular FormulaC18H14N2O3S2
Molecular Weight370.46 g/mol
Exact Mass370.04
IUPAC Name(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)c(C)c1
InChIInChI=1S/C18H14N2O3S2/c1-11-3-8-15(12(2)9-11)19-17(21)16(25-18(19)24)10-13-4-6-14(7-5-13)20(22)23/h3-10H,1-2H3/b16-10+
InChIKeyHZXLSEVSEURQIW-MHWRWJLKSA-N
XLogP4.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.62
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

3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713780
4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 122713961
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341907
5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920391
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713784
(5E)-3-(2,4-dimethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341774
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528435
(5Z)-3-(2-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2320913
(5Z)-3-(2,4-dimethylphenyl)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357316
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357280
3-(2,4-dimethylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3847050

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5499465) is (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)c(C)c1.
What is the InChIKey of (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HZXLSEVSEURQIW-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14N2O3S2/c1-11-3-8-15(12(2)9-11)19-17(21)16(25-18(19)24)10-13-4-6-14(7-5-13)20(22)23/h3-10H,1-2H3/b16-10+.
What are the key properties of (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 370.46 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5499465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).