3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H22N2O4S2 — CID 5348807

IUPAC3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C21H22N2O4S2/c1-14-4-6-17(10-15(14)2)26-8-9-27-18-7-5-16(11-19(18)25-3)12-22-23-20(24)13-29-21(23)28/h4-7,10-12H,8-9,13H2,1-3H3/b22-12+
InChIKeyOMOHKWRBDFSBCJ-WSDLNYQXSA-N
MW430.55 g/mol
LogP3.96
Rot. Bonds8

About 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5348807) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5348807
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C21H22N2O4S2/c1-14-4-6-17(10-15(14)2)26-8-9-27-18-7-5-16(11-19(18)25-3)12-22-23-20(24)13-29-21(23)28/h4-7,10-12H,8-9,13H2,1-3H3/b22-12+
InChIKeyOMOHKWRBDFSBCJ-WSDLNYQXSA-N
XLogP3.96
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17026288
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5341305
3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6898426
3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5349220
methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17026335
[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 23934391
3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352682
2-sulfanylidene-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 23848886
2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 124581257
(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5348807) is 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCCOc1ccc(C)c(C)c1.
What is the InChIKey of 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OMOHKWRBDFSBCJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-14-4-6-17(10-15(14)2)26-8-9-27-18-7-5-16(11-19(18)25-3)12-22-23-20(24)13-29-21(23)28/h4-7,10-12H,8-9,13H2,1-3H3/b22-12+.
What are the key properties of 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 430.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5348807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).