3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO4S2 — CID 2910621

IUPAC3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=Cc2ccc(OCc3ccccc3)c(OC)c2)SC1=S
InChIInChI=1S/C21H21NO4S2/c1-24-11-10-22-20(23)19(28-21(22)27)13-16-8-9-17(18(12-16)25-2)26-14-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyCHXUPIPEVCNITO-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.12
Rot. Bonds8

About 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2910621) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2910621
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=Cc2ccc(OCc3ccccc3)c(OC)c2)SC1=S
InChIInChI=1S/C21H21NO4S2/c1-24-11-10-22-20(23)19(28-21(22)27)13-16-8-9-17(18(12-16)25-2)26-14-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyCHXUPIPEVCNITO-UHFFFAOYSA-N
XLogP4.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2285194
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2264476
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910916
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2266782
3-benzyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73385379
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874
3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909099
(5E)-3-(2-methoxyethyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142008
3-(2-methoxyethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5206727
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2261410
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273066
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910615

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2910621) is 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2ccc(OCc3ccccc3)c(OC)c2)SC1=S.
What is the InChIKey of 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CHXUPIPEVCNITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-24-11-10-22-20(23)19(28-21(22)27)13-16-8-9-17(18(12-16)25-2)26-14-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 415.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2910621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).