3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione

C16H19NO2S — CID 173222057

IUPAC3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione
SMILESCCCCC=C1SC(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C16H19NO2S/c1-3-4-5-6-14-15(18)17(16(19)20-14)11-13-9-7-12(2)8-10-13/h6-10H,3-5,11H2,1-2H3
InChIKeyNYGQDHIZDORQQL-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.26
Rot. Bonds5

About 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione

3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione (PubChem CID 173222057) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione
PubChem CID173222057
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione
SMILESCCCCC=C1SC(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C16H19NO2S/c1-3-4-5-6-14-15(18)17(16(19)20-14)11-13-9-7-12(2)8-10-13/h6-10H,3-5,11H2,1-2H3
InChIKeyNYGQDHIZDORQQL-UHFFFAOYSA-N
XLogP4.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2187873
(5Z)-3-[(4-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126246361
(5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50855865
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546358
3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498743
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88888203
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664986

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione (CID 173222057) is 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione is CCCCC=C1SC(=O)N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione?
The InChIKey is NYGQDHIZDORQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-4-5-6-14-15(18)17(16(19)20-14)11-13-9-7-12(2)8-10-13/h6-10H,3-5,11H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione?
3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione has a molecular weight of 289.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173222057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).