2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide

C21H21N3O4S — CID 19549006

IUPAC2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)NC1=S
InChIInChI=1S/C21H21N3O4S/c1-3-14-6-4-5-7-16(14)24-20(26)15(23-21(24)29)10-13-8-9-17(18(11-13)27-2)28-12-19(22)25/h4-11H,3,12H2,1-2H3,(H2,22,25)(H,23,29)/b15-10+
InChIKeyKMZPFPHOLUYCEO-XNTDXEJSSA-N
MW411.48 g/mol
LogP2.38
Rot. Bonds7

About 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide

2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 19549006) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
PubChem CID19549006
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)NC1=S
InChIInChI=1S/C21H21N3O4S/c1-3-14-6-4-5-7-16(14)24-20(26)15(23-21(24)29)10-13-8-9-17(18(11-13)27-2)28-12-19(22)25/h4-11H,3,12H2,1-2H3,(H2,22,25)(H,23,29)/b15-10+
InChIKeyKMZPFPHOLUYCEO-XNTDXEJSSA-N
XLogP2.38
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19546981
2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19546752
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 19547660
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26502437
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811
(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19549068
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510486
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510509
2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 7312122
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 19549006) is 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide is CCc1ccccc1N1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)NC1=S.
What is the InChIKey of 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is KMZPFPHOLUYCEO-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-14-6-4-5-7-16(14)24-20(26)15(23-21(24)29)10-13-8-9-17(18(11-13)27-2)28-12-19(22)25/h4-11H,3,12H2,1-2H3,(H2,22,25)(H,23,29)/b15-10+.
What are the key properties of 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide?
2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 411.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 19549006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).