2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione

C11H7Cl3N2O2S — CID 845363

IUPAC2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCN(C)c1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1
InChIInChI=1S/C11H7Cl3N2O2S/c1-16(2)11-15-3-4(19-11)5-6(12)10(18)8(14)7(13)9(5)17/h3H,1-2H3
InChIKeyAFESZQGJDOMBDZ-UHFFFAOYSA-N
MW337.62 g/mol
LogP3.00
Rot. Bonds2

About 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 845363) has the molecular formula C11H7Cl3N2O2S and a molecular weight of 337.62 g/mol. Its IUPAC name is 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID845363
Molecular FormulaC11H7Cl3N2O2S
Molecular Weight337.62 g/mol
Exact Mass335.93
IUPAC Name2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCN(C)c1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1
InChIInChI=1S/C11H7Cl3N2O2S/c1-16(2)11-15-3-4(19-11)5-6(12)10(18)8(14)7(13)9(5)17/h3H,1-2H3
InChIKeyAFESZQGJDOMBDZ-UHFFFAOYSA-N
XLogP3.00
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 53.00
H-Bond Donors ≤ 50
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 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione (CID 845363) is 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione is CN(C)c1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1.
What is the InChIKey of 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AFESZQGJDOMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O2S/c1-16(2)11-15-3-4(19-11)5-6(12)10(18)8(14)7(13)9(5)17/h3H,1-2H3.
What are the key properties of 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 337.62 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-[2-(dimethylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 845363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).