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

C23H23NO7S — CID 88929414

IUPAC[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate
SMILESCOc1cccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)OC(=O)CCC=O)c1
InChIInChI=1S/C23H23NO7S/c1-29-18-5-2-4-16(13-18)19(31-21(26)6-3-11-25)14-30-17-9-7-15(8-10-17)12-20-22(27)24-23(28)32-20/h2,4-5,7-11,13,19-20H,3,6,12,14H2,1H3,(H,24,27,28)/t19-,20?/m1/s1
InChIKeyNYOOSDFCCANOJS-FIWHBWSRSA-N
MW457.50 g/mol
LogP3.23
Rot. Bonds11

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

[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate (PubChem CID 88929414) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate.

Molecular Properties

Compound Name[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate
PubChem CID88929414
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate
SMILESCOc1cccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)OC(=O)CCC=O)c1
InChIInChI=1S/C23H23NO7S/c1-29-18-5-2-4-16(13-18)19(31-21(26)6-3-11-25)14-30-17-9-7-15(8-10-17)12-20-22(27)24-23(28)32-20/h2,4-5,7-11,13,19-20H,3,6,12,14H2,1H3,(H,24,27,28)/t19-,20?/m1/s1
InChIKeyNYOOSDFCCANOJS-FIWHBWSRSA-N
XLogP3.23
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate?
The IUPAC name of [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate (CID 88929414) is [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate.
What is the SMILES notation for [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate?
The canonical SMILES for [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate is COc1cccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)OC(=O)CCC=O)c1.
What is the InChIKey of [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate?
The InChIKey is NYOOSDFCCANOJS-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-29-18-5-2-4-16(13-18)19(31-21(26)6-3-11-25)14-30-17-9-7-15(8-10-17)12-20-22(27)24-23(28)32-20/h2,4-5,7-11,13,19-20H,3,6,12,14H2,1H3,(H,24,27,28)/t19-,20?/m1/s1.
What are the key properties of [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate?
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate has a molecular weight of 457.50 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate is sourced from PubChem (CID 88929414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).