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

C22H24N2O5S — CID 126611466

IUPACmethyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate
SMILESCCc1ccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)CC(=O)OC)nc1
InChIInChI=1S/C22H24N2O5S/c1-3-14-6-9-18(23-12-14)16(11-20(25)28-2)13-29-17-7-4-15(5-8-17)10-19-21(26)24-22(27)30-19/h4-9,12,16,19H,3,10-11,13H2,1-2H3,(H,24,26,27)/t16-,19?/m1/s1
InChIKeyQWPDMFLKUQSVEX-VTBWFHPJSA-N
MW428.51 g/mol
LogP3.26
Rot. Bonds9

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

methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate (PubChem CID 126611466) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate
PubChem CID126611466
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate
SMILESCCc1ccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)CC(=O)OC)nc1
InChIInChI=1S/C22H24N2O5S/c1-3-14-6-9-18(23-12-14)16(11-20(25)28-2)13-29-17-7-4-15(5-8-17)10-19-21(26)24-22(27)30-19/h4-9,12,16,19H,3,10-11,13H2,1-2H3,(H,24,26,27)/t16-,19?/m1/s1
InChIKeyQWPDMFLKUQSVEX-VTBWFHPJSA-N
XLogP3.26
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate?
The IUPAC name of methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate (CID 126611466) is methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate.
What is the SMILES notation for methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate?
The canonical SMILES for methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate is CCc1ccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)CC(=O)OC)nc1.
What is the InChIKey of methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate?
The InChIKey is QWPDMFLKUQSVEX-VTBWFHPJSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-14-6-9-18(23-12-14)16(11-20(25)28-2)13-29-17-7-4-15(5-8-17)10-19-21(26)24-22(27)30-19/h4-9,12,16,19H,3,10-11,13H2,1-2H3,(H,24,26,27)/t16-,19?/m1/s1.
What are the key properties of methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate?
methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate has a molecular weight of 428.51 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate is sourced from PubChem (CID 126611466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).