(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide

C21H21N3O4S — CID 2619556

IUPAC(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(/C=C2\N=C(S[C@H](C)C(N)=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-13(19(22)25)29-21-23-18(11-14-7-9-16(27-2)10-8-14)20(26)24(21)15-5-4-6-17(12-15)28-3/h4-13H,1-3H3,(H2,22,25)/b18-11-/t13-/m1/s1
InChIKeyNFTGFMFJVNMDDQ-NCUBORBFSA-N
MW411.48 g/mol
LogP3.05
Rot. Bonds6

About (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide

(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide (PubChem CID 2619556) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
PubChem CID2619556
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(/C=C2\N=C(S[C@H](C)C(N)=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-13(19(22)25)29-21-23-18(11-14-7-9-16(27-2)10-8-14)20(26)24(21)15-5-4-6-17(12-15)28-3/h4-13H,1-3H3,(H2,22,25)/b18-11-/t13-/m1/s1
InChIKeyNFTGFMFJVNMDDQ-NCUBORBFSA-N
XLogP3.05
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 3493754
(2S)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7440083
(2R)-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2618816
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-methylpropylsulfanyl)imidazol-4-one
CID 2653374
2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 4812040
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
(5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 16507206
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498
2-[(4Z)-1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 16507204
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3592629
3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 3963368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide (CID 2619556) is (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide is COc1ccc(/C=C2\N=C(S[C@H](C)C(N)=O)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide?
The InChIKey is NFTGFMFJVNMDDQ-NCUBORBFSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13(19(22)25)29-21-23-18(11-14-7-9-16(27-2)10-8-14)20(26)24(21)15-5-4-6-17(12-15)28-3/h4-13H,1-3H3,(H2,22,25)/b18-11-/t13-/m1/s1.
What are the key properties of (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide?
(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide has a molecular weight of 411.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2619556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).