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

C20H19NO3S2 — CID 2890756

IUPAC3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccccc1OCCOc1cccc(C=C2SC(=S)N(C)C2=O)c1
InChIInChI=1S/C20H19NO3S2/c1-14-6-3-4-9-17(14)24-11-10-23-16-8-5-7-15(12-16)13-18-19(22)21(2)20(25)26-18/h3-9,12-13H,10-11H2,1-2H3
InChIKeyKMJVPAJTQUXWQB-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.28
Rot. Bonds6

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

3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2890756) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2890756
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccccc1OCCOc1cccc(C=C2SC(=S)N(C)C2=O)c1
InChIInChI=1S/C20H19NO3S2/c1-14-6-3-4-9-17(14)24-11-10-23-16-8-5-7-15(12-16)13-18-19(22)21(2)20(25)26-18/h3-9,12-13H,10-11H2,1-2H3
InChIKeyKMJVPAJTQUXWQB-UHFFFAOYSA-N
XLogP4.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.28
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-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226764
(5Z)-5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278042
5-[[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891108
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090
3-(2-methoxyphenyl)-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3479395
(5Z)-5-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273733
(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761
(5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234733
(5Z)-3-methyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51664187
(5Z)-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6144096
5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4246886
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2890756) is 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1OCCOc1cccc(C=C2SC(=S)N(C)C2=O)c1.
What is the InChIKey of 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KMJVPAJTQUXWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-14-6-3-4-9-17(14)24-11-10-23-16-8-5-7-15(12-16)13-18-19(22)21(2)20(25)26-18/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2890756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).