methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate

C29H28N4O4S — CID 21232623

IUPACmethyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)SC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H28N4O4S/c1-19(26(34)30-24-13-9-8-12-23(24)28(36)37-4)38-29-31-25(18-20-14-16-21(17-15-20)32(2)3)27(35)33(29)22-10-6-5-7-11-22/h5-19H,1-4H3,(H,30,34)/b25-18+
InChIKeyMIOOWBHQHUHVND-XIEYBQDHSA-N
MW528.63 g/mol
LogP5.04
Rot. Bonds7

About methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate

methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate (PubChem CID 21232623) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate
PubChem CID21232623
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Namemethyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)SC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H28N4O4S/c1-19(26(34)30-24-13-9-8-12-23(24)28(36)37-4)38-29-31-25(18-20-14-16-21(17-15-20)32(2)3)27(35)33(29)22-10-6-5-7-11-22/h5-19H,1-4H3,(H,30,34)/b25-18+
InChIKeyMIOOWBHQHUHVND-XIEYBQDHSA-N
XLogP5.04
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172350
4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide
CID 21232643
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
methyl 2-[2-[4-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21386273
N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 21232611
N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
CID 21232634
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
CID 5293429
2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172337
N-carbamoyl-2-[1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 3493754
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 6214794
2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171524

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate (CID 21232623) is methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)SC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate?
The InChIKey is MIOOWBHQHUHVND-XIEYBQDHSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-19(26(34)30-24-13-9-8-12-23(24)28(36)37-4)38-29-31-25(18-20-14-16-21(17-15-20)32(2)3)27(35)33(29)22-10-6-5-7-11-22/h5-19H,1-4H3,(H,30,34)/b25-18+.
What are the key properties of methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate?
methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate has a molecular weight of 528.63 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 21232623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).