N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide

C18H20FN3O2S — CID 83281116

IUPACN-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide
SMILESCc1s/c(=N\C(=O)c2ccc(F)cc2)n(CC(=O)N2CCCC2)c1C
InChIInChI=1S/C18H20FN3O2S/c1-12-13(2)25-18(20-17(24)14-5-7-15(19)8-6-14)22(12)11-16(23)21-9-3-4-10-21/h5-8H,3-4,9-11H2,1-2H3/b20-18-
InChIKeyMLPDKEDECVQOGL-ZZEZOPTASA-N
MW361.44 g/mol
LogP2.67
Rot. Bonds3

About N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide

N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide (PubChem CID 83281116) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide
PubChem CID83281116
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC NameN-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide
SMILESCc1s/c(=N\C(=O)c2ccc(F)cc2)n(CC(=O)N2CCCC2)c1C
InChIInChI=1S/C18H20FN3O2S/c1-12-13(2)25-18(20-17(24)14-5-7-15(19)8-6-14)22(12)11-16(23)21-9-3-4-10-21/h5-8H,3-4,9-11H2,1-2H3/b20-18-
InChIKeyMLPDKEDECVQOGL-ZZEZOPTASA-N
XLogP2.67
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide?
The IUPAC name of N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide (CID 83281116) is N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide?
The canonical SMILES for N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide is Cc1s/c(=N\C(=O)c2ccc(F)cc2)n(CC(=O)N2CCCC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide?
The InChIKey is MLPDKEDECVQOGL-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-12-13(2)25-18(20-17(24)14-5-7-15(19)8-6-14)22(12)11-16(23)21-9-3-4-10-21/h5-8H,3-4,9-11H2,1-2H3/b20-18-.
What are the key properties of N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide?
N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide has a molecular weight of 361.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-ylidene]-4-fluorobenzamide is sourced from PubChem (CID 83281116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).