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

C21H20N2O5S2 — CID 3607273

IUPAC3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2OCCOc2ccccc2C)SC1=S
InChIInChI=1S/C21H20N2O5S2/c1-3-22-20(24)19(30-21(22)29)13-15-12-16(23(25)26)8-9-18(15)28-11-10-27-17-7-5-4-6-14(17)2/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyHRNUQUPMMNMUIR-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.58
Rot. Bonds8

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

3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3607273) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3607273
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2OCCOc2ccccc2C)SC1=S
InChIInChI=1S/C21H20N2O5S2/c1-3-22-20(24)19(30-21(22)29)13-15-12-16(23(25)26)8-9-18(15)28-11-10-27-17-7-5-4-6-14(17)2/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyHRNUQUPMMNMUIR-UHFFFAOYSA-N
XLogP4.58
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.58
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

3-methyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4640946
(5Z)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205728
(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2217592
(5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205727
3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4269751
(5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873405
5-[[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906717
5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907258
(5Z)-3-ethyl-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126384076
5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3995475
(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291331
3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917010

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3607273) is 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2OCCOc2ccccc2C)SC1=S.
What is the InChIKey of 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HRNUQUPMMNMUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-22-20(24)19(30-21(22)29)13-15-12-16(23(25)26)8-9-18(15)28-11-10-27-17-7-5-4-6-14(17)2/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3607273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).