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

C21H20N2O5S2 — CID 3995475

IUPAC5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)N(C)C2=O)cc1C
InChIInChI=1S/C21H20N2O5S2/c1-13-4-6-17(10-14(13)2)27-8-9-28-18-7-5-16(23(25)26)11-15(18)12-19-20(24)22(3)21(29)30-19/h4-7,10-12H,8-9H2,1-3H3
InChIKeySCJOJUMLUYTXGG-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.50
Rot. Bonds7

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

5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3995475) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3995475
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)N(C)C2=O)cc1C
InChIInChI=1S/C21H20N2O5S2/c1-13-4-6-17(10-14(13)2)27-8-9-28-18-7-5-16(23(25)26)11-15(18)12-19-20(24)22(3)21(29)30-19/h4-7,10-12H,8-9H2,1-3H3
InChIKeySCJOJUMLUYTXGG-UHFFFAOYSA-N
XLogP4.50
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.50
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

5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895624
3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4269751
3-methyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4640946
(5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230664
(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498387
(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-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51664187
3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3607273
2-ethoxy-6-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
CID 2251827
5-[[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895187
(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761
(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 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3995475) is 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)N(C)C2=O)cc1C.
What is the InChIKey of 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SCJOJUMLUYTXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-13-4-6-17(10-14(13)2)27-8-9-28-18-7-5-16(23(25)26)11-15(18)12-19-20(24)22(3)21(29)30-19/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3995475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).