(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H22N4O4S — CID 126135445

IUPAC(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)NC2=S)c(C)c1
InChIInChI=1S/C25H22N4O4S/c1-14-5-10-22(15(2)11-14)28-24(31)21(23(30)26-25(28)34)13-18-12-16(3)27(17(18)4)19-6-8-20(9-7-19)29(32)33/h5-13H,1-4H3,(H,26,30,34)/b21-13-
InChIKeyQXYWOFIYRWBXON-BKUYFWCQSA-N
MW474.54 g/mol
LogP4.45
Rot. Bonds4

About (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126135445) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126135445
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)NC2=S)c(C)c1
InChIInChI=1S/C25H22N4O4S/c1-14-5-10-22(15(2)11-14)28-24(31)21(23(30)26-25(28)34)13-18-12-16(3)27(17(18)4)19-6-8-20(9-7-19)29(32)33/h5-13H,1-4H3,(H,26,30,34)/b21-13-
InChIKeyQXYWOFIYRWBXON-BKUYFWCQSA-N
XLogP4.45
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.45
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': 'nitro_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126146806
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243761
(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)-5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329514
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126147179
(5Z)-1-(2,5-dimethylphenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242821
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251613
(5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126146716
(5E)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126134511
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243671
5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5210900
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3786922

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126135445) is (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)NC2=S)c(C)c1.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QXYWOFIYRWBXON-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-14-5-10-22(15(2)11-14)28-24(31)21(23(30)26-25(28)34)13-18-12-16(3)27(17(18)4)19-6-8-20(9-7-19)29(32)33/h5-13H,1-4H3,(H,26,30,34)/b21-13-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 474.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126135445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).