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

C19H17NO3S2 — CID 1349651

IUPAC(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C19H17NO3S2/c1-12-3-5-13(6-4-12)11-23-15-8-7-14(9-16(15)22-2)10-17-18(21)20-19(24)25-17/h3-10H,11H2,1-2H3,(H,20,21,24)/b17-10+
InChIKeyKYZFXCYSPAFSSA-LICLKQGHSA-N
MW371.48 g/mol
LogP4.07
Rot. Bonds5

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

(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1349651) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1349651
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C19H17NO3S2/c1-12-3-5-13(6-4-12)11-23-15-8-7-14(9-16(15)22-2)10-17-18(21)20-19(24)25-17/h3-10H,11H2,1-2H3,(H,20,21,24)/b17-10+
InChIKeyKYZFXCYSPAFSSA-LICLKQGHSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
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)-5-[4-(benzyloxy)benzylidene]-1,3-thiazolidine-2,4-dione
CID 5751075
5-[(3,4-Dimethoxyphenyl)methylene]-2,4-thiazolidinedione
CID 233073
5-[3-(Benzyloxy)-4-methoxybenzylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1350270
5-[(3-Methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095430
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6005649
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379698
5-(4-Hydroxy-3-methoxybenzylidene)rhodanine
CID 2831603
(5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one
CID 1389487
(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1551238
(5Z)-5-[(3,4-Dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1204288
5-{3-[3-(2-Methoxyphenoxy)propoxy]benzylidene}-1,3-thiazolidine-2,4-dione
CID 2226770
(5Z)-5-[4-(benzyloxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1204907

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1349651) is (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KYZFXCYSPAFSSA-LICLKQGHSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-12-3-5-13(6-4-12)11-23-15-8-7-14(9-16(15)22-2)10-17-18(21)20-19(24)25-17/h3-10H,11H2,1-2H3,(H,20,21,24)/b17-10+.
What are the key properties of (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1349651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).