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

C21H21NO3S2 — CID 126356045

IUPAC(5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(C)C)cc3)SC2=S)cc1
InChIInChI=1S/C21H21NO3S2/c1-14(2)13-25-18-8-4-15(5-9-18)12-19-20(23)22(21(26)27-19)16-6-10-17(24-3)11-7-16/h4-12,14H,13H2,1-3H3/b19-12+
InChIKeyXLWLFOWDBCFPDP-XDHOZWIPSA-N
MW399.54 g/mol
LogP5.14
Rot. Bonds6

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

(5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356045) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126356045
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name(5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(C)C)cc3)SC2=S)cc1
InChIInChI=1S/C21H21NO3S2/c1-14(2)13-25-18-8-4-15(5-9-18)12-19-20(23)22(21(26)27-19)16-6-10-17(24-3)11-7-16/h4-12,14H,13H2,1-3H3/b19-12+
InChIKeyXLWLFOWDBCFPDP-XDHOZWIPSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.14
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-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
3-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3925481
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
(5Z)-3-(3-bromophenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126213845
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344538
(5E)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126334313
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19176643
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377003
(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650244
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352202
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360445

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356045) is (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc(OCC(C)C)cc3)SC2=S)cc1.
What is the InChIKey of (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XLWLFOWDBCFPDP-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-14(2)13-25-18-8-4-15(5-9-18)12-19-20(23)22(21(26)27-19)16-6-10-17(24-3)11-7-16/h4-12,14H,13H2,1-3H3/b19-12+.
What are the key properties of (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-methoxyphenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).