2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide

C22H22N2O5S2 — CID 126336895

IUPAC2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)SC1=S
InChIInChI=1S/C22H22N2O5S2/c1-4-24-21(26)19(31-22(24)30)12-14-9-10-17(18(11-14)28-3)29-13-20(25)23-15-7-5-6-8-16(15)27-2/h5-12H,4,13H2,1-3H3,(H,23,25)/b19-12+
InChIKeyLUYMQRJJEHTYFH-XDHOZWIPSA-N
MW458.56 g/mol
LogP3.94
Rot. Bonds8

About 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide

2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 126336895) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID126336895
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)SC1=S
InChIInChI=1S/C22H22N2O5S2/c1-4-24-21(26)19(31-22(24)30)12-14-9-10-17(18(11-14)28-3)29-13-20(25)23-15-7-5-6-8-16(15)27-2/h5-12H,4,13H2,1-3H3,(H,23,25)/b19-12+
InChIKeyLUYMQRJJEHTYFH-XDHOZWIPSA-N
XLogP3.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.94
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

2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126333385
2-[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3301869
N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126271779
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-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-ethoxyphenyl)acetamide
CID 126355258
2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 124660504
2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126237587
N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126339027
3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126268130
N-(3-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126236979
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
2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126201553

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide (CID 126336895) is 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide is CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)SC1=S.
What is the InChIKey of 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is LUYMQRJJEHTYFH-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-4-24-21(26)19(31-22(24)30)12-14-9-10-17(18(11-14)28-3)29-13-20(25)23-15-7-5-6-8-16(15)27-2/h5-12H,4,13H2,1-3H3,(H,23,25)/b19-12+.
What are the key properties of 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 458.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126336895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).