(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO3S2 — CID 42365275

IUPAC(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(OC)c1
InChIInChI=1S/C20H19NO3S2/c1-13(14-7-5-4-6-8-14)21-19(22)18(26-20(21)25)11-15-9-10-16(23-2)12-17(15)24-3/h4-13H,1-3H3/b18-11+/t13-/m0/s1
InChIKeyHZJGSOFWAIFHNG-FHXOWUIVSA-N
MW385.51 g/mol
LogP4.67
Rot. Bonds5

About (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 42365275) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID42365275
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(OC)c1
InChIInChI=1S/C20H19NO3S2/c1-13(14-7-5-4-6-8-14)21-19(22)18(26-20(21)25)11-15-9-10-16(23-2)12-17(15)24-3/h4-13H,1-3H3/b18-11+/t13-/m0/s1
InChIKeyHZJGSOFWAIFHNG-FHXOWUIVSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6518587
(2R)-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 1389286
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2185799
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963134
2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3252670
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179
(5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963157
5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 18841607
2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 43861766
(5E)-5-(naphthalen-1-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131925
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132043
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 42365275) is (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(OC)c1.
What is the InChIKey of (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HZJGSOFWAIFHNG-FHXOWUIVSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-13(14-7-5-4-6-8-14)21-19(22)18(26-20(21)25)11-15-9-10-16(23-2)12-17(15)24-3/h4-13H,1-3H3/b18-11+/t13-/m0/s1.
What are the key properties of (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 42365275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).