(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C38H40N4O8S2 — CID 144936621

IUPAC(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1.C[C@H](O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/2C19H20N2O4S/c2*1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2*2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)/t12-,17+;12-,17-/m00/s1
InChIKeyXBALMQLNWWHQMH-UWIUVSJKSA-N
MW744.89 g/mol
LogP5.30
Rot. Bonds14

About (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 144936621) has the molecular formula C38H40N4O8S2 and a molecular weight of 744.89 g/mol. Its IUPAC name is (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID144936621
Molecular FormulaC38H40N4O8S2
Molecular Weight744.89 g/mol
Exact Mass744.23
IUPAC Name(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1.C[C@H](O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/2C19H20N2O4S/c2*1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2*2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)/t12-,17+;12-,17-/m00/s1
InChIKeyXBALMQLNWWHQMH-UWIUVSJKSA-N
XLogP5.30
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40636986
1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 118430002
CID 87897089
CID 87897089
(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 50913271
5-[[4-[2-(4,6-dimethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14546516
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
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-[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
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride
CID 53353928
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 144936621) is (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1.C[C@H](O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1.
What is the InChIKey of (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XBALMQLNWWHQMH-UWIUVSJKSA-N. The full InChI is InChI=1S/2C19H20N2O4S/c2*1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2*2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)/t12-,17+;12-,17-/m00/s1.
What are the key properties of (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 744.89 g/mol, XLogP of 5.30, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144936621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).