cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide

C42H81N9O6S2 — CID 159583589

IUPACcyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide
SMILESC1=CCC=C1.C1=CN=NC1.C1=COCO1.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)C=CC=C1.O=c1[nH]cco1.[H]/N=C/C=NS.c1c[nH]cn1.c1cn[nH]c1
InChIInChI=1S/C5H6.C4H4O2S.3C3H4N2.C3H3NO2.C3H4O2.C2H4N2S.8C2H6/c1-2-4-5-3-1;5-7(6)3-1-2-4-7;1-2-5-3-4-1;2*1-2-4-5-3-1;5-3-4-1-2-6-3;1-2-5-3-4-1;3-1-2-4-5;8*1-2/h1-4H,5H2;1-4H;1-3H,(H,4,5);1-2H,3H2;1-3H,(H,4,5);1-2H,(H,4,5);1-2H,3H2;1-3,5H;8*1-2H3/b;;;;;;;3-1+,4-2?;;;;;;;;
InChIKeyMJIDMKNDOBERFJ-OFCINJBBSA-N
MW872.30 g/mol
LogP12.92
Rot. Bonds1

About cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide

cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide (PubChem CID 159583589) has the molecular formula C42H81N9O6S2 and a molecular weight of 872.30 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide
PubChem CID159583589
Molecular FormulaC42H81N9O6S2
Molecular Weight872.30 g/mol
Exact Mass871.58
IUPAC Namecyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide
SMILESC1=CCC=C1.C1=CN=NC1.C1=COCO1.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)C=CC=C1.O=c1[nH]cco1.[H]/N=C/C=NS.c1c[nH]cn1.c1cn[nH]c1
InChIInChI=1S/C5H6.C4H4O2S.3C3H4N2.C3H3NO2.C3H4O2.C2H4N2S.8C2H6/c1-2-4-5-3-1;5-7(6)3-1-2-4-7;1-2-5-3-4-1;2*1-2-4-5-3-1;5-3-4-1-2-6-3;1-2-5-3-4-1;3-1-2-4-5;8*1-2/h1-4H,5H2;1-4H;1-3H,(H,4,5);1-2H,3H2;1-3H,(H,4,5);1-2H,(H,4,5);1-2H,3H2;1-3,5H;8*1-2H3/b;;;;;;;3-1+,4-2?;;;;;;;;
InChIKeyMJIDMKNDOBERFJ-OFCINJBBSA-N
XLogP12.92
TPSA216.89 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.30
LogP ≤ 512.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide with MolForge

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Related Compounds

cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;1,2,5-thiadiazole;1,3-thiazole;thiophene 1,1-dioxide
CID 157471009
cyclopenta-1,3-diene;cyclopentene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;1,3-thiazole;thiophene 1,1-dioxide
CID 159849164
cyclopenta-1,3-diene;1,3-dihydropyrrol-2-one;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide
CID 159901685
1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole
CID 161063856
cyclopenta-1,3-diene;2,3-dihydrofuran;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide
CID 161945753

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide?
The IUPAC name of cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide (CID 159583589) is cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide.
What is the SMILES notation for cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide?
The canonical SMILES for cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide is C1=CCC=C1.C1=CN=NC1.C1=COCO1.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)C=CC=C1.O=c1[nH]cco1.[H]/N=C/C=NS.c1c[nH]cn1.c1cn[nH]c1.
What is the InChIKey of cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide?
The InChIKey is MJIDMKNDOBERFJ-OFCINJBBSA-N. The full InChI is InChI=1S/C5H6.C4H4O2S.3C3H4N2.C3H3NO2.C3H4O2.C2H4N2S.8C2H6/c1-2-4-5-3-1;5-7(6)3-1-2-4-7;1-2-5-3-4-1;2*1-2-4-5-3-1;5-3-4-1-2-6-3;1-2-5-3-4-1;3-1-2-4-5;8*1-2/h1-4H,5H2;1-4H;1-3H,(H,4,5);1-2H,3H2;1-3H,(H,4,5);1-2H,(H,4,5);1-2H,3H2;1-3,5H;8*1-2H3/b;;;;;;;3-1+,4-2?;;;;;;;;.
What are the key properties of cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide?
cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide has a molecular weight of 872.30 g/mol, XLogP of 12.92, 1 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;3H-pyrazole;thiophene 1,1-dioxide is sourced from PubChem (CID 159583589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).