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

C18H14N2O4S2 — CID 1364174

IUPAC3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1
InChIInChI=1S/C18H14N2O4S2/c1-2-24-14-9-7-13(8-10-14)19-17(21)16(26-18(19)25)11-12-5-3-4-6-15(12)20(22)23/h3-11H,2H2,1H3
InChIKeyAIMWWPWRYRXTIR-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.40
Rot. Bonds5

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

3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1364174) has the molecular formula C18H14N2O4S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1364174
Molecular FormulaC18H14N2O4S2
Molecular Weight386.45 g/mol
Exact Mass386.04
IUPAC Name3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1
InChIInChI=1S/C18H14N2O4S2/c1-2-24-14-9-7-13(8-10-14)19-17(21)16(26-18(19)25)11-12-5-3-4-6-15(12)20(22)23/h3-11H,2H2,1H3
InChIKeyAIMWWPWRYRXTIR-UHFFFAOYSA-N
XLogP4.40
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2882943
3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515169
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356414
N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 2143033
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3311010
3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922577
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225
(5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347429
(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874665
(5E)-3-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340938

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1364174) is 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AIMWWPWRYRXTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S2/c1-2-24-14-9-7-13(8-10-14)19-17(21)16(26-18(19)25)11-12-5-3-4-6-15(12)20(22)23/h3-11H,2H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 386.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1364174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).