5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25NO3S2 — CID 2907258

IUPAC5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccccc2OCCCOc2cccc(C)c2C)SC1=S
InChIInChI=1S/C23H25NO3S2/c1-4-24-22(25)21(29-23(24)28)15-18-10-5-6-11-20(18)27-14-8-13-26-19-12-7-9-16(2)17(19)3/h5-7,9-12,15H,4,8,13-14H2,1-3H3
InChIKeyIJBJHAUYWOBTRH-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.37
Rot. Bonds8

About 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2907258) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2907258
Molecular FormulaC23H25NO3S2
Molecular Weight427.59 g/mol
Exact Mass427.13
IUPAC Name5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccccc2OCCCOc2cccc(C)c2C)SC1=S
InChIInChI=1S/C23H25NO3S2/c1-4-24-22(25)21(29-23(24)28)15-18-10-5-6-11-20(18)27-14-8-13-26-19-12-7-9-16(2)17(19)3/h5-7,9-12,15H,4,8,13-14H2,1-3H3
InChIKeyIJBJHAUYWOBTRH-UHFFFAOYSA-N
XLogP5.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226633
(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
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
(5Z)-5-[[3-chloro-4-[3-(2,3-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92955534
(5E)-3-ethyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202053
(5Z)-3-ethyl-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278309
(5Z)-3-ethyl-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6509492
(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254
2-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126353395
5-[[2-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906746

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2907258) is 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2ccccc2OCCCOc2cccc(C)c2C)SC1=S.
What is the InChIKey of 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IJBJHAUYWOBTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S2/c1-4-24-22(25)21(29-23(24)28)15-18-10-5-6-11-20(18)27-14-8-13-26-19-12-7-9-16(2)17(19)3/h5-7,9-12,15H,4,8,13-14H2,1-3H3.
What are the key properties of 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2907258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).