(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H19NO3S2 — CID 50873564

IUPAC(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2/SC(=S)N(CCC)C2=O)cc(OC)c1O
InChIInChI=1S/C17H19NO3S2/c1-4-6-12-8-11(9-13(21-3)15(12)19)10-14-16(20)18(7-5-2)17(22)23-14/h4,8-10,19H,1,5-7H2,2-3H3/b14-10+
InChIKeyDYOKPXFDVFVLIQ-GXDHUFHOSA-N
MW349.48 g/mol
LogP3.74
Rot. Bonds6

About (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873564) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50873564
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2/SC(=S)N(CCC)C2=O)cc(OC)c1O
InChIInChI=1S/C17H19NO3S2/c1-4-6-12-8-11(9-13(21-3)15(12)19)10-14-16(20)18(7-5-2)17(22)23-14/h4,8-10,19H,1,5-7H2,2-3H3/b14-10+
InChIKeyDYOKPXFDVFVLIQ-GXDHUFHOSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344557
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1319266
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327427
tert-butyl 2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046918
2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515095
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126030124
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3902857
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50872377
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377102
4-[[(5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126059343
(5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486958

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873564) is (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/SC(=S)N(CCC)C2=O)cc(OC)c1O.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DYOKPXFDVFVLIQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-4-6-12-8-11(9-13(21-3)15(12)19)10-14-16(20)18(7-5-2)17(22)23-14/h4,8-10,19H,1,5-7H2,2-3H3/b14-10+.
What are the key properties of (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 349.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).