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

C23H19N3O2S — CID 50854988

IUPAC(5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccn(-c4ccccc4)c3)C(=O)NC2=S)c1C
InChIInChI=1S/C23H19N3O2S/c1-15-7-6-10-20(16(15)2)26-22(28)19(21(27)24-23(26)29)13-17-11-12-25(14-17)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,27,29)/b19-13-
InChIKeyTZTHSPVGCZGKQH-UYRXBGFRSA-N
MW401.49 g/mol
LogP3.93
Rot. Bonds3

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

(5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50854988) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50854988
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name(5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccn(-c4ccccc4)c3)C(=O)NC2=S)c1C
InChIInChI=1S/C23H19N3O2S/c1-15-7-6-10-20(16(15)2)26-22(28)19(21(27)24-23(26)29)13-17-11-12-25(14-17)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,27,29)/b19-13-
InChIKeyTZTHSPVGCZGKQH-UYRXBGFRSA-N
XLogP3.93
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5Z)-1-(2,3-dimethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855798
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50853565
(5Z)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855084
1-(2,3-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6836932
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349229
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1314564
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6962405
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2270971
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152696
(5E)-1-(2,3-dimethylphenyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135378
(5Z)-1-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855360
(5E)-1-(2,3-dimethylphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126146578

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50854988) is (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)/C(=C\c3ccn(-c4ccccc4)c3)C(=O)NC2=S)c1C.
What is the InChIKey of (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is TZTHSPVGCZGKQH-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-15-7-6-10-20(16(15)2)26-22(28)19(21(27)24-23(26)29)13-17-11-12-25(14-17)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,27,29)/b19-13-.
What are the key properties of (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 401.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50854988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).