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

C18H12N2O4S2 — CID 4515169

IUPAC3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1
InChIInChI=1S/C18H12N2O4S2/c1-11(21)12-6-8-14(9-7-12)19-17(22)16(26-18(19)25)10-13-4-2-3-5-15(13)20(23)24/h2-10H,1H3
InChIKeyORSKYFYBRCYPNS-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.20
Rot. Bonds4

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

3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4515169) has the molecular formula C18H12N2O4S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4515169
Molecular FormulaC18H12N2O4S2
Molecular Weight384.44 g/mol
Exact Mass384.02
IUPAC Name3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1
InChIInChI=1S/C18H12N2O4S2/c1-11(21)12-6-8-14(9-7-12)19-17(22)16(26-18(19)25)10-13-4-2-3-5-15(13)20(23)24/h2-10H,1H3
InChIKeyORSKYFYBRCYPNS-UHFFFAOYSA-N
XLogP4.20
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.20
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-acetylphenyl)-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

N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 2143033
(5Z)-3-(4-acetylphenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6135988
3-(4-acetylphenyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514944
3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364174
3-(4-acetylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515179
3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2882943
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225
(5E)-3-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340938
4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761901
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713682
4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763244

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4515169) is 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)c1ccc(N2C(=O)C(=Cc3ccccc3[N+](=O)[O-])SC2=S)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ORSKYFYBRCYPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S2/c1-11(21)12-6-8-14(9-7-12)19-17(22)16(26-18(19)25)10-13-4-2-3-5-15(13)20(23)24/h2-10H,1H3.
What are the key properties of 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 384.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).