(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C12H13NO3S — CID 130307890

IUPAC(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1
InChIInChI=1S/C12H13NO3S/c1-2-16-9-5-3-8(4-6-9)7-10-11(14)13-12(15)17-10/h3-6,10H,2,7H2,1H3,(H,13,14,15)/t10-/m0/s1
InChIKeyAGODMZUAANDYKP-JTQLQIEISA-N
MW251.31 g/mol
LogP1.98
Rot. Bonds4

About (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 130307890) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID130307890
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1
InChIInChI=1S/C12H13NO3S/c1-2-16-9-5-3-8(4-6-9)7-10-11(14)13-12(15)17-10/h3-6,10H,2,7H2,1H3,(H,13,14,15)/t10-/m0/s1
InChIKeyAGODMZUAANDYKP-JTQLQIEISA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
5-[[4-[(1-ethylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944217
5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
5-[[4-(cyclopentylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944221
5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86748815
2-(4-chlorophenyl)imino-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135446671
(5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 87207380
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
5-[[4-[2-(3-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14546515

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 130307890) is (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1.
What is the InChIKey of (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AGODMZUAANDYKP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-16-9-5-3-8(4-6-9)7-10-11(14)13-12(15)17-10/h3-6,10H,2,7H2,1H3,(H,13,14,15)/t10-/m0/s1.
What are the key properties of (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 251.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130307890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).