3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide

C9H13ClN2O2S — CID 106380565

IUPAC3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)(CCl)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13ClN2O2S/c1-9(2,5-10)7(13)11-3-6-4-15-8(14)12-6/h4H,3,5H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyODZBOCTWHQUGIN-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.32
Rot. Bonds4

About 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide

3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 106380565) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID106380565
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)(CCl)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H13ClN2O2S/c1-9(2,5-10)7(13)11-3-6-4-15-8(14)12-6/h4H,3,5H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyODZBOCTWHQUGIN-UHFFFAOYSA-N
XLogP1.32
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide (CID 106380565) is 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide is CC(C)(CCl)C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is ODZBOCTWHQUGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-9(2,5-10)7(13)11-3-6-4-15-8(14)12-6/h4H,3,5H2,1-2H3,(H,11,13)(H,12,14).
What are the key properties of 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide?
3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 248.73 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 106380565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).