5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C17H18N2O3S2 — CID 75345968

IUPAC5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCSc1ccc(C=C2SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C17H18N2O3S2/c1-23-13-6-4-12(5-7-13)10-14-16(21)19(17(22)24-14)11-15(20)18-8-2-3-9-18/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyCLQLKLKAXJVJQJ-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.07
Rot. Bonds4

About 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 75345968) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID75345968
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCSc1ccc(C=C2SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C17H18N2O3S2/c1-23-13-6-4-12(5-7-13)10-14-16(21)19(17(22)24-14)11-15(20)18-8-2-3-9-18/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyCLQLKLKAXJVJQJ-UHFFFAOYSA-N
XLogP3.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3898055
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2256984
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1308336
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5036394
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 3159285
(5Z)-3-(2-oxo-2-piperidin-1-ylethyl)-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 6146270
N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 2635846
(5E)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126352793
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 75345968) is 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is CSc1ccc(C=C2SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CLQLKLKAXJVJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-23-13-6-4-12(5-7-13)10-14-16(21)19(17(22)24-14)11-15(20)18-8-2-3-9-18/h4-7,10H,2-3,8-9,11H2,1H3.
What are the key properties of 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 362.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75345968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).