1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate

C26H24N2O5S — CID 118430002

IUPAC1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C26H24N2O5S/c1-17(33-25(30)19-5-3-2-4-6-19)20-9-10-21(27-16-20)13-14-32-22-11-7-18(8-12-22)15-23-24(29)28-26(31)34-23/h2-12,16-17,23H,13-15H2,1H3,(H,28,29,31)/t17?,23-/m0/s1
InChIKeyCVQGYVPPRDVDTP-VXLWULRPSA-N
MW476.55 g/mol
LogP4.52
Rot. Bonds9

About 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate

1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate (PubChem CID 118430002) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate.

Molecular Properties

Compound Name1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
PubChem CID118430002
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/C26H24N2O5S/c1-17(33-25(30)19-5-3-2-4-6-19)20-9-10-21(27-16-20)13-14-32-22-11-7-18(8-12-22)15-23-24(29)28-26(31)34-23/h2-12,16-17,23H,13-15H2,1H3,(H,28,29,31)/t17?,23-/m0/s1
InChIKeyCVQGYVPPRDVDTP-VXLWULRPSA-N
XLogP4.52
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 50913271
1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 19391007
(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
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40636986
CID 87897089
CID 87897089
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
CID 46911143
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
CID 53354230
(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-2-methylidene-1,3-thiazolidin-4-one;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;2-[6-[2-[4-[[(5R)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid;2-[6-[2-[4-[[(5S)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid;1-[6-[2-[4-[[(5S)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate;1-[6-[2-[4-[[(5R)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 159691920
1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
CID 19391008
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 98005992

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate?
The IUPAC name of 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate (CID 118430002) is 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate.
What is the SMILES notation for 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate?
The canonical SMILES for 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate is CC(OC(=O)c1ccccc1)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1.
What is the InChIKey of 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate?
The InChIKey is CVQGYVPPRDVDTP-VXLWULRPSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-17(33-25(30)19-5-3-2-4-6-19)20-9-10-21(27-16-20)13-14-32-22-11-7-18(8-12-22)15-23-24(29)28-26(31)34-23/h2-12,16-17,23H,13-15H2,1H3,(H,28,29,31)/t17?,23-/m0/s1.
What are the key properties of 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate?
1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate is sourced from PubChem (CID 118430002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).