2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

C15H15Cl2N3O2S — CID 1002248

IUPAC2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESCN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1
InChIInChI=1S/C15H15Cl2N3O2S/c1-19(2)15-18-7-8(23-15)9-10(16)14(22)12(11(17)13(9)21)20-5-3-4-6-20/h7H,3-6H2,1-2H3
InChIKeyFWYHMWQCWYBONJ-UHFFFAOYSA-N
MW372.28 g/mol
LogP2.86
Rot. Bonds3

About 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 1002248) has the molecular formula C15H15Cl2N3O2S and a molecular weight of 372.28 g/mol. Its IUPAC name is 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID1002248
Molecular FormulaC15H15Cl2N3O2S
Molecular Weight372.28 g/mol
Exact Mass371.03
IUPAC Name2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESCN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1
InChIInChI=1S/C15H15Cl2N3O2S/c1-19(2)15-18-7-8(23-15)9-10(16)14(22)12(11(17)13(9)21)20-5-3-4-6-20/h7H,3-6H2,1-2H3
InChIKeyFWYHMWQCWYBONJ-UHFFFAOYSA-N
XLogP2.86
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.86
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 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 1002248) is 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1.
What is the InChIKey of 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FWYHMWQCWYBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O2S/c1-19(2)15-18-7-8(23-15)9-10(16)14(22)12(11(17)13(9)21)20-5-3-4-6-20/h7H,3-6H2,1-2H3.
What are the key properties of 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 372.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 1002248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).