5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H22ClN3O2S — CID 90666840

IUPAC5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)(C)c1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-25(2,3)20-14-16(13-19-22(30)27-24(32)28-23(19)31)21(15-7-5-4-6-8-15)29(20)18-11-9-17(26)10-12-18/h4-14H,1-3H3,(H2,27,28,30,31,32)
InChIKeyJUTPLEQETQFRBC-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.01
Rot. Bonds3

About 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90666840) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90666840
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)(C)c1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-25(2,3)20-14-16(13-19-22(30)27-24(32)28-23(19)31)21(15-7-5-4-6-8-15)29(20)18-11-9-17(26)10-12-18/h4-14H,1-3H3,(H2,27,28,30,31,32)
InChIKeyJUTPLEQETQFRBC-UHFFFAOYSA-N
XLogP5.01
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.01
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90666840) is 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)(C)c1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JUTPLEQETQFRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-25(2,3)20-14-16(13-19-22(30)27-24(32)28-23(19)31)21(15-7-5-4-6-8-15)29(20)18-11-9-17(26)10-12-18/h4-14H,1-3H3,(H2,27,28,30,31,32).
What are the key properties of 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 463.99 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-tert-butyl-1-(4-chlorophenyl)-2-phenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90666840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).