3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16N2O5S2 — CID 4269751

IUPAC3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)SC1=S
InChIInChI=1S/C19H16N2O5S2/c1-20-18(22)17(28-19(20)27)12-13-11-14(21(23)24)7-8-16(13)26-10-9-25-15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3
InChIKeyWCQJFDOLRLCBBA-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.88
Rot. Bonds7

About 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4269751) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4269751
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)SC1=S
InChIInChI=1S/C19H16N2O5S2/c1-20-18(22)17(28-19(20)27)12-13-11-14(21(23)24)7-8-16(13)26-10-9-25-15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3
InChIKeyWCQJFDOLRLCBBA-UHFFFAOYSA-N
XLogP3.88
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]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-methyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4640946
5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3995475
5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895624
(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51664187
(5E)-3-methyl-5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271061
(5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498451
3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3607273
(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761
5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3534276
3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922577
2-ethoxy-6-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
CID 2251827
(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353541

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4269751) is 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)SC1=S.
What is the InChIKey of 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WCQJFDOLRLCBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-20-18(22)17(28-19(20)27)12-13-11-14(21(23)24)7-8-16(13)26-10-9-25-15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4269751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).