1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H15ClN4O6S2 — CID 91507362

IUPAC1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1S(=O)(=O)c1ccccc1N(O)O
InChIInChI=1S/C21H15ClN4O6S2/c22-13-7-9-14(10-8-13)25-20(28)16(19(27)23-21(25)33)12-15-4-3-11-24(15)34(31,32)18-6-2-1-5-17(18)26(29)30/h1-12,29-30H,(H,23,27,33)
InChIKeyKJKXJPJGQWJADZ-UHFFFAOYSA-N
MW518.96 g/mol
LogP2.79
Rot. Bonds5

About 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91507362) has the molecular formula C21H15ClN4O6S2 and a molecular weight of 518.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91507362
Molecular FormulaC21H15ClN4O6S2
Molecular Weight518.96 g/mol
Exact Mass518.01
IUPAC Name1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1S(=O)(=O)c1ccccc1N(O)O
InChIInChI=1S/C21H15ClN4O6S2/c22-13-7-9-14(10-8-13)25-20(28)16(19(27)23-21(25)33)12-15-4-3-11-24(15)34(31,32)18-6-2-1-5-17(18)26(29)30/h1-12,29-30H,(H,23,27,33)
InChIKeyKJKXJPJGQWJADZ-UHFFFAOYSA-N
XLogP2.79
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91329041
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzene-1,3-disulfonic acid
CID 90878983
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
(5Z)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946
1-(4-chlorophenyl)-5-[(3-methylimidazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91044230
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91507362) is 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1S(=O)(=O)c1ccccc1N(O)O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KJKXJPJGQWJADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O6S2/c22-13-7-9-14(10-8-13)25-20(28)16(19(27)23-21(25)33)12-15-4-3-11-24(15)34(31,32)18-6-2-1-5-17(18)26(29)30/h1-12,29-30H,(H,23,27,33).
What are the key properties of 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 518.96 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[1-[2-(dihydroxyamino)phenyl]sulfonylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91507362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).