2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione

C9H7NO2S — CID 174759194

IUPAC2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2=NCCS2)=C1
InChIInChI=1S/C9H7NO2S/c11-6-1-2-8(12)7(5-6)9-10-3-4-13-9/h1-2,5H,3-4H2
InChIKeyYXZOTGGZKLFIJI-UHFFFAOYSA-N
MW193.23 g/mol
LogP0.77
Rot. Bonds1

About 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione

2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 174759194) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID174759194
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2=NCCS2)=C1
InChIInChI=1S/C9H7NO2S/c11-6-1-2-8(12)7(5-6)9-10-3-4-13-9/h1-2,5H,3-4H2
InChIKeyYXZOTGGZKLFIJI-UHFFFAOYSA-N
XLogP0.77
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 174759194) is 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(C2=NCCS2)=C1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YXZOTGGZKLFIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-6-1-2-8(12)7(5-6)9-10-3-4-13-9/h1-2,5H,3-4H2.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 193.23 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174759194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).