(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H25N3O4S — CID 126122356

IUPAC(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccccc4C)c3C)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C26H25N3O4S/c1-15-8-6-7-9-21(15)28-16(2)12-18(17(28)3)13-20-24(30)27-26(34)29(25(20)31)22-11-10-19(32-4)14-23(22)33-5/h6-14H,1-5H3,(H,27,30,34)/b20-13+
InChIKeyLGCMRIOYBBGFHR-DEDYPNTBSA-N
MW475.57 g/mol
LogP4.25
Rot. Bonds5

About (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126122356) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126122356
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccccc4C)c3C)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C26H25N3O4S/c1-15-8-6-7-9-21(15)28-16(2)12-18(17(28)3)13-20-24(30)27-26(34)29(25(20)31)22-11-10-19(32-4)14-23(22)33-5/h6-14H,1-5H3,(H,27,30,34)/b20-13+
InChIKeyLGCMRIOYBBGFHR-DEDYPNTBSA-N
XLogP4.25
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.25
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': 'pyrrole_A(118)', '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'}

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Related Compounds

(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179975
(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305207
1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305206
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110612
(5E)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126180747
(5E)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126141505
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4602859
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179299
(5E)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126103866
(5E)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126172592

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126122356) is (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccccc4C)c3C)C(=O)NC2=S)c(OC)c1.
What is the InChIKey of (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LGCMRIOYBBGFHR-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-15-8-6-7-9-21(15)28-16(2)12-18(17(28)3)13-20-24(30)27-26(34)29(25(20)31)22-11-10-19(32-4)14-23(22)33-5/h6-14H,1-5H3,(H,27,30,34)/b20-13+.
What are the key properties of (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 475.57 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126122356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).