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

C21H21NO3S2 — CID 46498387

IUPAC(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1C
InChIInChI=1S/C21H21NO3S2/c1-14-4-7-18(12-15(14)2)25-11-10-24-17-8-5-16(6-9-17)13-19-20(23)22(3)21(26)27-19/h4-9,12-13H,10-11H2,1-3H3/b19-13+
InChIKeyGJEPPQDPWBAUCW-CPNJWEJPSA-N
MW399.54 g/mol
LogP4.59
Rot. Bonds6

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

(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46498387) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID46498387
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1C
InChIInChI=1S/C21H21NO3S2/c1-14-4-7-18(12-15(14)2)25-11-10-24-17-8-5-16(6-9-17)13-19-20(23)22(3)21(26)27-19/h4-9,12-13H,10-11H2,1-3H3/b19-13+
InChIKeyGJEPPQDPWBAUCW-CPNJWEJPSA-N
XLogP4.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.59
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

5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896088
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
(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
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
(5Z)-5-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234867
(5E)-3-methyl-5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271061
(5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230664
5-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3995475
(5Z)-3-methyl-5-[[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273259
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46498387) is (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1C.
What is the InChIKey of (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GJEPPQDPWBAUCW-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-14-4-7-18(12-15(14)2)25-11-10-24-17-8-5-16(6-9-17)13-19-20(23)22(3)21(26)27-19/h4-9,12-13H,10-11H2,1-3H3/b19-13+.
What are the key properties of (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46498387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).