2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione

C9H3Cl3N2O2S — CID 13442291

IUPAC2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione
SMILESNc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1
InChIInChI=1S/C9H3Cl3N2O2S/c10-4-3(2-1-14-9(13)17-2)7(15)5(11)6(12)8(4)16/h1H,(H2,13,14)
InChIKeyWRRGTJFFNQITGH-UHFFFAOYSA-N
MW309.56 g/mol
LogP2.52
Rot. Bonds1

About 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione

2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 13442291) has the molecular formula C9H3Cl3N2O2S and a molecular weight of 309.56 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione
PubChem CID13442291
Molecular FormulaC9H3Cl3N2O2S
Molecular Weight309.56 g/mol
Exact Mass307.90
IUPAC Name2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione
SMILESNc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1
InChIInChI=1S/C9H3Cl3N2O2S/c10-4-3(2-1-14-9(13)17-2)7(15)5(11)6(12)8(4)16/h1H,(H2,13,14)
InChIKeyWRRGTJFFNQITGH-UHFFFAOYSA-N
XLogP2.52
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.56
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione (CID 13442291) is 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione is Nc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is WRRGTJFFNQITGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3N2O2S/c10-4-3(2-1-14-9(13)17-2)7(15)5(11)6(12)8(4)16/h1H,(H2,13,14).
What are the key properties of 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione?
2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 309.56 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-5-yl)-3,5,6-trichlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 13442291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).