(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16N2O5S2 — CID 51664187

IUPAC(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cccc(OCCOc3ccc([N+](=O)[O-])cc3)c2)SC1=S
InChIInChI=1S/C19H16N2O5S2/c1-20-18(22)17(28-19(20)27)12-13-3-2-4-16(11-13)26-10-9-25-15-7-5-14(6-8-15)21(23)24/h2-8,11-12H,9-10H2,1H3/b17-12-
InChIKeyJWNHQAWFTXYPMS-ATVHPVEESA-N
MW416.48 g/mol
LogP3.88
Rot. Bonds7

About (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 51664187) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID51664187
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cccc(OCCOc3ccc([N+](=O)[O-])cc3)c2)SC1=S
InChIInChI=1S/C19H16N2O5S2/c1-20-18(22)17(28-19(20)27)12-13-3-2-4-16(11-13)26-10-9-25-15-7-5-14(6-8-15)21(23)24/h2-8,11-12H,9-10H2,1H3/b17-12-
InChIKeyJWNHQAWFTXYPMS-ATVHPVEESA-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'}

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Related Compounds

(5E)-3-methyl-5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271061
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090
1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2285821
3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4269751
(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357816
5-[[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891108
3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890756
(5Z)-5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278042
5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3995475
(5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498404
3-methyl-5-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905272
(5E)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226764

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 51664187) is (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2cccc(OCCOc3ccc([N+](=O)[O-])cc3)c2)SC1=S.
What is the InChIKey of (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JWNHQAWFTXYPMS-ATVHPVEESA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-20-18(22)17(28-19(20)27)12-13-3-2-4-16(11-13)26-10-9-25-15-7-5-14(6-8-15)21(23)24/h2-8,11-12H,9-10H2,1H3/b17-12-.
What are the key properties of (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]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 (5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 51664187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).