N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C26H28N2O5S2 — CID 126277127

IUPACN-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC
InChIInChI=1S/C26H28N2O5S2/c1-3-18-7-4-5-9-20(18)27-24(29)16-33-21-11-10-17(13-22(21)31-2)14-23-25(30)28(26(34)35-23)15-19-8-6-12-32-19/h4-5,7,9-11,13-14,19H,3,6,8,12,15-16H2,1-2H3,(H,27,29)/b23-14-/t19-/m0/s1
InChIKeyIYMDEMVCHCSVKS-CSMVZQPBSA-N
MW512.65 g/mol
LogP4.66
Rot. Bonds9

About N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126277127) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126277127
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC NameN-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC
InChIInChI=1S/C26H28N2O5S2/c1-3-18-7-4-5-9-20(18)27-24(29)16-33-21-11-10-17(13-22(21)31-2)14-23-25(30)28(26(34)35-23)15-19-8-6-12-32-19/h4-5,7,9-11,13-14,19H,3,6,8,12,15-16H2,1-2H3,(H,27,29)/b23-14-/t19-/m0/s1
InChIKeyIYMDEMVCHCSVKS-CSMVZQPBSA-N
XLogP4.66
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126274735
methyl 2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126097062
N-(3-chloro-4-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126271904
N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126277979
2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126279787
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132000
[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 2892271
2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126336895
2-[2-chloro-6-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126252617
2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126350736
2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126271179
2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126259311

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126277127) is N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC.
What is the InChIKey of N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is IYMDEMVCHCSVKS-CSMVZQPBSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-3-18-7-4-5-9-20(18)27-24(29)16-33-21-11-10-17(13-22(21)31-2)14-23-25(30)28(26(34)35-23)15-19-8-6-12-32-19/h4-5,7,9-11,13-14,19H,3,6,8,12,15-16H2,1-2H3,(H,27,29)/b23-14-/t19-/m0/s1.
What are the key properties of N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 512.65 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126277127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).