(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO4S2 — CID 18880378

IUPAC(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)/C(=C\C=C\c3ccco3)SC2=S)cc1OC
InChIInChI=1S/C20H19NO4S2/c1-23-16-9-8-14(13-17(16)24-2)10-11-21-19(22)18(27-20(21)26)7-3-5-15-6-4-12-25-15/h3-9,12-13H,10-11H2,1-2H3/b5-3+,18-7+
InChIKeyBLFNBLLZACQDMM-KDOXUUJXSA-N
MW401.51 g/mol
LogP4.30
Rot. Bonds7

About (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18880378) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18880378
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)/C(=C\C=C\c3ccco3)SC2=S)cc1OC
InChIInChI=1S/C20H19NO4S2/c1-23-16-9-8-14(13-17(16)24-2)10-11-21-19(22)18(27-20(21)26)7-3-5-15-6-4-12-25-15/h3-9,12-13H,10-11H2,1-2H3/b5-3+,18-7+
InChIKeyBLFNBLLZACQDMM-KDOXUUJXSA-N
XLogP4.30
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477
3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
3-(furan-2-ylmethyl)-5-[3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318685
5-[3-(furan-2-yl)prop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5051464
(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6172394
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514883
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515259
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129325
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18880455
5-[(2-chlorophenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241567
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141125

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18880378) is (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C\C=C\c3ccco3)SC2=S)cc1OC.
What is the InChIKey of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BLFNBLLZACQDMM-KDOXUUJXSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-23-16-9-8-14(13-17(16)24-2)10-11-21-19(22)18(27-20(21)26)7-3-5-15-6-4-12-25-15/h3-9,12-13H,10-11H2,1-2H3/b5-3+,18-7+.
What are the key properties of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18880378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).