3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H21NO2S2 — CID 4515213

IUPAC3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C22H21NO2S2/c1-16(14-18-6-4-3-5-7-18)15-20-21(24)23(22(26)27-20)13-12-17-8-10-19(25-2)11-9-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyDCMCJFQMRONHKR-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.09
Rot. Bonds6

About 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4515213) has the molecular formula C22H21NO2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4515213
Molecular FormulaC22H21NO2S2
Molecular Weight395.55 g/mol
Exact Mass395.10
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)cc1
InChIInChI=1S/C22H21NO2S2/c1-16(14-18-6-4-3-5-7-18)15-20-21(24)23(22(26)27-20)13-12-17-8-10-19(25-2)11-9-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyDCMCJFQMRONHKR-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
3-[2-(4-methoxyphenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515244
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6384861
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528276
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
4-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6136620
(5Z)-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6528250
2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862593
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552190
N-benzyl-6-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16631246

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4515213) is 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DCMCJFQMRONHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S2/c1-16(14-18-6-4-3-5-7-18)15-20-21(24)23(22(26)27-20)13-12-17-8-10-19(25-2)11-9-17/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 395.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).