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

C13H9Cl3N2O3S — CID 1002247

IUPAC2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(c2cnc(N3CCOCC3)s2)=C1Cl
InChIInChI=1S/C13H9Cl3N2O3S/c14-8-7(11(19)9(15)10(16)12(8)20)6-5-17-13(22-6)18-1-3-21-4-2-18/h5H,1-4H2
InChIKeyJKMYQRWRAFFAIY-UHFFFAOYSA-N
MW379.65 g/mol
LogP2.77
Rot. Bonds2

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

2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 1002247) has the molecular formula C13H9Cl3N2O3S and a molecular weight of 379.65 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID1002247
Molecular FormulaC13H9Cl3N2O3S
Molecular Weight379.65 g/mol
Exact Mass377.94
IUPAC Name2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(c2cnc(N3CCOCC3)s2)=C1Cl
InChIInChI=1S/C13H9Cl3N2O3S/c14-8-7(11(19)9(15)10(16)12(8)20)6-5-17-13(22-6)18-1-3-21-4-2-18/h5H,1-4H2
InChIKeyJKMYQRWRAFFAIY-UHFFFAOYSA-N
XLogP2.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.65
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione (CID 1002247) is 2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)C(c2cnc(N3CCOCC3)s2)=C1Cl.
What is the InChIKey of 2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JKMYQRWRAFFAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O3S/c14-8-7(11(19)9(15)10(16)12(8)20)6-5-17-13(22-6)18-1-3-21-4-2-18/h5H,1-4H2.
What are the key properties of 2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 379.65 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 1002247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).