(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H21N3O4S — CID 126179299

IUPAC(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(O)cc3)c2C)C(=O)NC1=S
InChIInChI=1S/C24H21N3O4S/c1-14-12-16(15(2)26(14)17-8-10-18(28)11-9-17)13-19-22(29)25-24(32)27(23(19)30)20-6-4-5-7-21(20)31-3/h4-13,28H,1-3H3,(H,25,29,32)/b19-13+
InChIKeyKPGXEMIUMWICDR-CPNJWEJPSA-N
MW447.52 g/mol
LogP3.64
Rot. Bonds4

About (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126179299) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126179299
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(O)cc3)c2C)C(=O)NC1=S
InChIInChI=1S/C24H21N3O4S/c1-14-12-16(15(2)26(14)17-8-10-18(28)11-9-17)13-19-22(29)25-24(32)27(23(19)30)20-6-4-5-7-21(20)31-3/h4-13,28H,1-3H3,(H,25,29,32)/b19-13+
InChIKeyKPGXEMIUMWICDR-CPNJWEJPSA-N
XLogP3.64
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126180747
(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
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248946
(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
(5E)-1-(2-chlorophenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1402324
(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)-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
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126227700

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126179299) is (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(O)cc3)c2C)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KPGXEMIUMWICDR-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-14-12-16(15(2)26(14)17-8-10-18(28)11-9-17)13-19-22(29)25-24(32)27(23(19)30)20-6-4-5-7-21(20)31-3/h4-13,28H,1-3H3,(H,25,29,32)/b19-13+.
What are the key properties of (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 447.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126179299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).