(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H20BrN3O2S — CID 50854601

IUPAC(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(Br)ccc1N1C(=O)/C(=C\c2ccn(C3CCCC3)c2)C(=O)NC1=S
InChIInChI=1S/C21H20BrN3O2S/c1-13-10-15(22)6-7-18(13)25-20(27)17(19(26)23-21(25)28)11-14-8-9-24(12-14)16-4-2-3-5-16/h6-12,16H,2-5H2,1H3,(H,23,26,28)/b17-11-
InChIKeyMIEMOEMVLFOEPS-BOPFTXTBSA-N
MW458.38 g/mol
LogP4.51
Rot. Bonds3

About (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50854601) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50854601
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(Br)ccc1N1C(=O)/C(=C\c2ccn(C3CCCC3)c2)C(=O)NC1=S
InChIInChI=1S/C21H20BrN3O2S/c1-13-10-15(22)6-7-18(13)25-20(27)17(19(26)23-21(25)28)11-14-8-9-24(12-14)16-4-2-3-5-16/h6-12,16H,2-5H2,1H3,(H,23,26,28)/b17-11-
InChIKeyMIEMOEMVLFOEPS-BOPFTXTBSA-N
XLogP4.51
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50854601) is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(Br)ccc1N1C(=O)/C(=C\c2ccn(C3CCCC3)c2)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MIEMOEMVLFOEPS-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-13-10-15(22)6-7-18(13)25-20(27)17(19(26)23-21(25)28)11-14-8-9-24(12-14)16-4-2-3-5-16/h6-12,16H,2-5H2,1H3,(H,23,26,28)/b17-11-.
What are the key properties of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 458.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50854601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).