3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C11H11ClN2O2S — CID 79764853

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cnc(Cl)s3)C(=O)C21
InChIInChI=1S/C11H11ClN2O2S/c1-11(2)6-7(11)9(16)14(8(6)15)4-5-3-13-10(12)17-5/h3,6-7H,4H2,1-2H3
InChIKeyLRNWADAWKABHGT-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.94
Rot. Bonds2

About 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 79764853) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID79764853
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cnc(Cl)s3)C(=O)C21
InChIInChI=1S/C11H11ClN2O2S/c1-11(2)6-7(11)9(16)14(8(6)15)4-5-3-13-10(12)17-5/h3,6-7H,4H2,1-2H3
InChIKeyLRNWADAWKABHGT-UHFFFAOYSA-N
XLogP1.94
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 79764853) is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cnc(Cl)s3)C(=O)C21.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is LRNWADAWKABHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-11(2)6-7(11)9(16)14(8(6)15)4-5-3-13-10(12)17-5/h3,6-7H,4H2,1-2H3.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 270.74 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 79764853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).