3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C14H17NO2S — CID 3527953

IUPAC3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C14H17NO2S/c1-14(2,3)11-6-4-10(5-7-11)8-15-12(16)9-18-13(15)17/h4-7H,8-9H2,1-3H3
InChIKeyIRWUUOQPWVXZTQ-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.18
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione

3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3527953) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3527953
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C14H17NO2S/c1-14(2,3)11-6-4-10(5-7-11)8-15-12(16)9-18-13(15)17/h4-7H,8-9H2,1-3H3
InChIKeyIRWUUOQPWVXZTQ-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Phenylmethyl)-2-thioxo-4-thiazolidinone
CID 97673
Rhodanine, 3-(alpha-methylbenzyl)-
CID 99773
3-Benzyl-5-methyl-2-phenyl-thiazolidin-4-one
CID 2839914
3-Benzyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 3470012
2-Methyl-4-(4-methylbenzyl)-3,5-thiomorpholinedione
CID 3817475
2-phenyl-3-(N,N-dimethylaminopropyl)-1,3-thiazolidin-4-one
CID 126623
3-Benzyl-1,3-thiazolidine-2,4-dione
CID 2788476
3-[3-(Dimethylamino)propyl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one;hydrochloride
CID 5341962
3-[3-(Dimethylamino)propyl]-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one;hydrochloride
CID 49860520
3-[3-(Dimethylamino)propyl]-2-(3-methylphenyl)-1,3-thiazolidin-4-one;hydrochloride
CID 49860523
2,2-Dimethyl-1-(2-phenyl-1,3-thiazolidin-3-yl)propan-1-one
CID 155524881
2-Phenyl-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 2840183

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3527953) is 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione is CC(C)(C)c1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IRWUUOQPWVXZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-14(2,3)11-6-4-10(5-7-11)8-15-12(16)9-18-13(15)17/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 263.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3527953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).