(E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide

C23H20N4O2S — CID 88849791

IUPAC(E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(/C=C/C(N)=O)cc3)C2=S)cc1C
InChIInChI=1S/C23H20N4O2S/c1-15-14-18(9-10-19(15)25-2)26-21(29)23(12-3-13-23)27(22(26)30)17-7-4-16(5-8-17)6-11-20(24)28/h4-11,14H,3,12-13H2,1H3,(H2,24,28)/b11-6+
InChIKeyJHYAYJYSZGZLFN-IZZDOVSWSA-N
MW416.51 g/mol
LogP4.11
Rot. Bonds4

About (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide

(E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide (PubChem CID 88849791) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
PubChem CID88849791
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name(E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(/C=C/C(N)=O)cc3)C2=S)cc1C
InChIInChI=1S/C23H20N4O2S/c1-15-14-18(9-10-19(15)25-2)26-21(29)23(12-3-13-23)27(22(26)30)17-7-4-16(5-8-17)6-11-20(24)28/h4-11,14H,3,12-13H2,1H3,(H2,24,28)/b11-6+
InChIKeyJHYAYJYSZGZLFN-IZZDOVSWSA-N
XLogP4.11
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
CID 15952994
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2538148
4-(4-(7-(4-Cyano-3-(trifluoromethyl)phenyl)-8-oxo-6-thioxo-5,7-diazaspiro[3,4]octan-5-yl)phenyl)butanamide
CID 15951523
3-[4-[7-[4-Cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide
CID 15951913
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 127043678
3-[4-Isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 59296528
7-[4-Isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 59296533
3-[4-Isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 59296537
4-[4-[7-[4-Isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 59296539
1-(4-Aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
3-[4-Isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one
CID 59296543
3-[4-Isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
CID 59296544

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide (CID 88849791) is (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide is [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(/C=C/C(N)=O)cc3)C2=S)cc1C.
What is the InChIKey of (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide?
The InChIKey is JHYAYJYSZGZLFN-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-15-14-18(9-10-19(15)25-2)26-21(29)23(12-3-13-23)27(22(26)30)17-7-4-16(5-8-17)6-11-20(24)28/h4-11,14H,3,12-13H2,1H3,(H2,24,28)/b11-6+.
What are the key properties of (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide?
(E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide has a molecular weight of 416.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 88849791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).