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

C15H15NO3S2 — CID 1224732

IUPAC(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(OC)cc(OC)c2)SC1=S
InChIInChI=1S/C15H15NO3S2/c1-4-5-16-14(17)13(21-15(16)20)8-10-6-11(18-2)9-12(7-10)19-3/h4,6-9H,1,5H2,2-3H3/b13-8+
InChIKeyGZUHGMCAIDPTBA-MDWZMJQESA-N
MW321.42 g/mol
LogP3.09
Rot. Bonds5

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

(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1224732) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1224732
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(OC)cc(OC)c2)SC1=S
InChIInChI=1S/C15H15NO3S2/c1-4-5-16-14(17)13(21-15(16)20)8-10-6-11(18-2)9-12(7-10)19-3/h4,6-9H,1,5H2,2-3H3/b13-8+
InChIKeyGZUHGMCAIDPTBA-MDWZMJQESA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
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

5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891170
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327427
5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889880
(5Z)-5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271958
2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2249575
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703
5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2865365
2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2249967
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357247
[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2131404

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1224732) is (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc(OC)cc(OC)c2)SC1=S.
What is the InChIKey of (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GZUHGMCAIDPTBA-MDWZMJQESA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-4-5-16-14(17)13(21-15(16)20)8-10-6-11(18-2)9-12(7-10)19-3/h4,6-9H,1,5H2,2-3H3/b13-8+.
What are the key properties of (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1224732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).