(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one

C25H25N3O5S — CID 16504238

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SC(C)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H25N3O5S/c1-16-3-6-19(7-4-16)28-24(30)20(13-18-5-8-21-22(14-18)33-15-32-21)26-25(28)34-17(2)23(29)27-9-11-31-12-10-27/h3-8,13-14,17H,9-12,15H2,1-2H3/b20-13-
InChIKeyGNLTUGMOSMCBDB-MOSHPQCFSA-N
MW479.56 g/mol
LogP3.45
Rot. Bonds4

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one (PubChem CID 16504238) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one
PubChem CID16504238
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SC(C)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H25N3O5S/c1-16-3-6-19(7-4-16)28-24(30)20(13-18-5-8-21-22(14-18)33-15-32-21)26-25(28)34-17(2)23(29)27-9-11-31-12-10-27/h3-8,13-14,17H,9-12,15H2,1-2H3/b20-13-
InChIKeyGNLTUGMOSMCBDB-MOSHPQCFSA-N
XLogP3.45
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 72693914
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 46689245
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 2609509
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2629110
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
(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
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
CID 4224673
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4281706
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one
CID 2609523

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one (CID 16504238) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SC(C)C(=O)N2CCOCC2)cc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one?
The InChIKey is GNLTUGMOSMCBDB-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-16-3-6-19(7-4-16)28-24(30)20(13-18-5-8-21-22(14-18)33-15-32-21)26-25(28)34-17(2)23(29)27-9-11-31-12-10-27/h3-8,13-14,17H,9-12,15H2,1-2H3/b20-13-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one has a molecular weight of 479.56 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one is sourced from PubChem (CID 16504238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).