N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide

C29H29N3O6S — CID 125117520

IUPACN-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccccc1NC(=O)CCSC1=N/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H29N3O6S/c1-35-23-13-9-8-12-21(23)30-26(33)14-15-39-29-31-22(28(34)32(29)20-10-6-5-7-11-20)16-19-17-24(36-2)27(38-4)25(18-19)37-3/h5-13,16-18H,14-15H2,1-4H3,(H,30,33)/b22-16+
InChIKeyGFCGUBGULKGHIC-CJLVFECKSA-N
MW547.63 g/mol
LogP5.23
Rot. Bonds10

About N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide

N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide (PubChem CID 125117520) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
PubChem CID125117520
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC NameN-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccccc1NC(=O)CCSC1=N/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H29N3O6S/c1-35-23-13-9-8-12-21(23)30-26(33)14-15-39-29-31-22(28(34)32(29)20-10-6-5-7-11-20)16-19-17-24(36-2)27(38-4)25(18-19)37-3/h5-13,16-18H,14-15H2,1-4H3,(H,30,33)/b22-16+
InChIKeyGFCGUBGULKGHIC-CJLVFECKSA-N
XLogP5.23
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 2537727
N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
CID 21233184
2-[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969944
2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 87048428
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 125117459
2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969939
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6513053
N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 21232548
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
(1E)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295268
2-[4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 4292867

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide (CID 125117520) is N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide is COc1ccccc1NC(=O)CCSC1=N/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)N1c1ccccc1.
What is the InChIKey of N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?
The InChIKey is GFCGUBGULKGHIC-CJLVFECKSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-35-23-13-9-8-12-21(23)30-26(33)14-15-39-29-31-22(28(34)32(29)20-10-6-5-7-11-20)16-19-17-24(36-2)27(38-4)25(18-19)37-3/h5-13,16-18H,14-15H2,1-4H3,(H,30,33)/b22-16+.
What are the key properties of N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide?
N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide has a molecular weight of 547.63 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 125117520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).