(5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H27N3O4S — CID 126212006

IUPAC(5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(C[C@H]4CCCO4)c3C)C(=O)NC2=S)cc1
InChIInChI=1S/C24H27N3O4S/c1-4-30-19-9-7-18(8-10-19)27-23(29)21(22(28)25-24(27)32)13-17-12-15(2)26(16(17)3)14-20-6-5-11-31-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,25,28,32)/b21-13+/t20-/m1/s1
InChIKeyKAXIVRJSJQEKGC-TTYLXTBDSA-N
MW453.56 g/mol
LogP3.51
Rot. Bonds6

About (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126212006) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126212006
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(C[C@H]4CCCO4)c3C)C(=O)NC2=S)cc1
InChIInChI=1S/C24H27N3O4S/c1-4-30-19-9-7-18(8-10-19)27-23(29)21(22(28)25-24(27)32)13-17-12-15(2)26(16(17)3)14-20-6-5-11-31-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,25,28,32)/b21-13+/t20-/m1/s1
InChIKeyKAXIVRJSJQEKGC-TTYLXTBDSA-N
XLogP3.51
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3613212
(5E)-1-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126193450
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874283
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209634
1-(4-methoxyphenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 2891079
(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857170
1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344276
(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126234611
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 21374294
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126212006) is (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(C[C@H]4CCCO4)c3C)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KAXIVRJSJQEKGC-TTYLXTBDSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-4-30-19-9-7-18(8-10-19)27-23(29)21(22(28)25-24(27)32)13-17-12-15(2)26(16(17)3)14-20-6-5-11-31-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,25,28,32)/b21-13+/t20-/m1/s1.
What are the key properties of (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 453.56 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126212006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).