5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H15NO3S2 — CID 3902857

IUPAC5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2ccc(OC)c(O)c2)SC1=S
InChIInChI=1S/C14H15NO3S2/c1-3-6-15-13(17)12(20-14(15)19)8-9-4-5-11(18-2)10(16)7-9/h4-5,7-8,16H,3,6H2,1-2H3
InChIKeyMYFNBXIDVMXPFI-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.01
Rot. Bonds4

About 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3902857) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3902857
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2ccc(OC)c(O)c2)SC1=S
InChIInChI=1S/C14H15NO3S2/c1-3-6-15-13(17)12(20-14(15)19)8-9-4-5-11(18-2)10(16)7-9/h4-5,7-8,16H,3,6H2,1-2H3
InChIKeyMYFNBXIDVMXPFI-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.01
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

(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5137209
(5Z)-3-(2-cyclopentylethyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281369
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
ethyl 2-[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873098
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126204201
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344557
(5E)-3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260005
3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2831652
1-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione
CID 1489797
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3902857) is 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2ccc(OC)c(O)c2)SC1=S.
What is the InChIKey of 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MYFNBXIDVMXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-3-6-15-13(17)12(20-14(15)19)8-9-4-5-11(18-2)10(16)7-9/h4-5,7-8,16H,3,6H2,1-2H3.
What are the key properties of 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 309.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3902857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).