2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

C37H31N5O4S — CID 21172350

IUPAC2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
SMILESCC(SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C37H31N5O4S/c1-23(34(43)38-26-17-15-25(16-18-26)32-22-30(36(45)46)29-11-7-8-12-31(29)39-32)47-37-40-33(21-24-13-19-27(20-14-24)41(2)3)35(44)42(37)28-9-5-4-6-10-28/h4-23H,1-3H3,(H,38,43)(H,45,46)/b33-21-
InChIKeyQKFTYVLLOZDPHG-HWIUFGAZSA-N
MW641.75 g/mol
LogP7.17
Rot. Bonds8

About 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21172350) has the molecular formula C37H31N5O4S and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
PubChem CID21172350
Molecular FormulaC37H31N5O4S
Molecular Weight641.75 g/mol
Exact Mass641.21
IUPAC Name2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
SMILESCC(SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C37H31N5O4S/c1-23(34(43)38-26-17-15-25(16-18-26)32-22-30(36(45)46)29-11-7-8-12-31(29)39-32)47-37-40-33(21-24-13-19-27(20-14-24)41(2)3)35(44)42(37)28-9-5-4-6-10-28/h4-23H,1-3H3,(H,38,43)(H,45,46)/b33-21-
InChIKeyQKFTYVLLOZDPHG-HWIUFGAZSA-N
XLogP7.17
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 57.17
H-Bond Donors ≤ 52
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)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172337
2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171886
2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171524
2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171790
2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172118
2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172392
2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172984
2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172493
methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate
CID 21232623
2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21173237
4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide
CID 21232643
2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21170654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21172350) is 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is CC(SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is QKFTYVLLOZDPHG-HWIUFGAZSA-N. The full InChI is InChI=1S/C37H31N5O4S/c1-23(34(43)38-26-17-15-25(16-18-26)32-22-30(36(45)46)29-11-7-8-12-31(29)39-32)47-37-40-33(21-24-13-19-27(20-14-24)41(2)3)35(44)42(37)28-9-5-4-6-10-28/h4-23H,1-3H3,(H,38,43)(H,45,46)/b33-21-.
What are the key properties of 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?
2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 641.75 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21172350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).