propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C22H21NO4S2 — CID 3503265

IUPACpropyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCCOC(=O)CN1C(=O)C(=Cc2ccccc2OCc2ccccc2)SC1=S
InChIInChI=1S/C22H21NO4S2/c1-2-12-26-20(24)14-23-21(25)19(29-22(23)28)13-17-10-6-7-11-18(17)27-15-16-8-4-3-5-9-16/h3-11,13H,2,12,14-15H2,1H3
InChIKeyJDQFZSCRJVAJJP-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.42
Rot. Bonds8

About propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 3503265) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID3503265
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Namepropyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCCOC(=O)CN1C(=O)C(=Cc2ccccc2OCc2ccccc2)SC1=S
InChIInChI=1S/C22H21NO4S2/c1-2-12-26-20(24)14-23-21(25)19(29-22(23)28)13-17-10-6-7-11-18(17)27-15-16-8-4-3-5-9-16/h3-11,13H,2,12,14-15H2,1H3
InChIKeyJDQFZSCRJVAJJP-UHFFFAOYSA-N
XLogP4.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.42
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'}

Analyze propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

propyl 4-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199483
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183325
2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 27409321
2-[[4-oxo-3-(2-oxo-2-propoxyethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 3503255
propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199639
2-[(5E)-5-[(2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2174249
cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183088
(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971
2-[5-[[2-(4-ethoxy-4-oxobutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139695992
propyl 2-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4227304
propyl 2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3503261

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 3503265) is propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCCOC(=O)CN1C(=O)C(=Cc2ccccc2OCc2ccccc2)SC1=S.
What is the InChIKey of propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JDQFZSCRJVAJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-2-12-26-20(24)14-23-21(25)19(29-22(23)28)13-17-10-6-7-11-18(17)27-15-16-8-4-3-5-9-16/h3-11,13H,2,12,14-15H2,1H3.
What are the key properties of propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 427.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3503265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).