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

C14H15NO3S2 — CID 2164402

IUPAC(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=S
InChIInChI=1S/C14H15NO3S2/c1-4-15-13(16)12(20-14(15)19)8-9-7-10(17-2)5-6-11(9)18-3/h5-8H,4H2,1-3H3/b12-8+
InChIKeyMBEYLYZOLSLZDU-XYOKQWHBSA-N
MW309.41 g/mol
LogP2.92
Rot. Bonds4

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

(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2164402) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2164402
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=S
InChIInChI=1S/C14H15NO3S2/c1-4-15-13(16)12(20-14(15)19)8-9-7-10(17-2)5-6-11(9)18-3/h5-8H,4H2,1-3H3/b12-8+
InChIKeyMBEYLYZOLSLZDU-XYOKQWHBSA-N
XLogP2.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.92
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)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552190
propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199469
(5Z)-3-ethyl-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278309
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926
(5Z)-3-ethyl-5-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17374934
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894603
(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291331
3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917010
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
3-(4-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1347612

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2164402) is (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=S.
What is the InChIKey of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MBEYLYZOLSLZDU-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-4-15-13(16)12(20-14(15)19)8-9-7-10(17-2)5-6-11(9)18-3/h5-8H,4H2,1-3H3/b12-8+.
What are the key properties of (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 309.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2164402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).