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

C23H25NO3S2 — CID 126351777

IUPAC(5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(C)C
InChIInChI=1S/C23H25NO3S2/c1-4-26-20-12-18(10-11-19(20)27-15-16(2)3)13-21-22(25)24(23(28)29-21)14-17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3/b21-13+
InChIKeyMJRMESZUJJALIM-FYJGNVAPSA-N
MW427.59 g/mol
LogP5.52
Rot. Bonds8

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

(5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351777) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126351777
Molecular FormulaC23H25NO3S2
Molecular Weight427.59 g/mol
Exact Mass427.13
IUPAC Name(5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(C)C
InChIInChI=1S/C23H25NO3S2/c1-4-26-20-12-18(10-11-19(20)27-15-16(2)3)13-21-22(25)24(23(28)29-21)14-17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3/b21-13+
InChIKeyMJRMESZUJJALIM-FYJGNVAPSA-N
XLogP5.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.52
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

(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273066
(5Z)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1301704
3-benzyl-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4537286
(5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6244801
3-benzyl-5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4268285
(5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17132059
3-benzyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73385379
N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 29402351
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2285194
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74895448
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351777) is (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(C)C.
What is the InChIKey of (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MJRMESZUJJALIM-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H25NO3S2/c1-4-26-20-12-18(10-11-19(20)27-15-16(2)3)13-21-22(25)24(23(28)29-21)14-17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3/b21-13+.
What are the key properties of (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).