N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide

C9H11ClFN3O2S — CID 167885837

IUPACN-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide
SMILESCC(=O)NCc1nc(CNC(=O)C(F)Cl)cs1
InChIInChI=1S/C9H11ClFN3O2S/c1-5(15)12-3-7-14-6(4-17-7)2-13-9(16)8(10)11/h4,8H,2-3H2,1H3,(H,12,15)(H,13,16)
InChIKeyQKAPOTVHLRBTBT-UHFFFAOYSA-N
MW279.72 g/mol
LogP0.93
Rot. Bonds5

About N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide

N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide (PubChem CID 167885837) has the molecular formula C9H11ClFN3O2S and a molecular weight of 279.72 g/mol. Its IUPAC name is N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide.

Molecular Properties

Compound NameN-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide
PubChem CID167885837
Molecular FormulaC9H11ClFN3O2S
Molecular Weight279.72 g/mol
Exact Mass279.02
IUPAC NameN-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide
SMILESCC(=O)NCc1nc(CNC(=O)C(F)Cl)cs1
InChIInChI=1S/C9H11ClFN3O2S/c1-5(15)12-3-7-14-6(4-17-7)2-13-9(16)8(10)11/h4,8H,2-3H2,1H3,(H,12,15)(H,13,16)
InChIKeyQKAPOTVHLRBTBT-UHFFFAOYSA-N
XLogP0.93
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 70330114
N-[(2-amino-1,3-thiazol-4-yl)methyl]acetamide
CID 110717958
(2S)-2-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 130629082
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]-2-(4-fluorophenyl)butanamide
CID 110355301
2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
CID 122065646
2-[5-[2-[2-(acetamidomethyl)-1,3-thiazol-4-yl]ethenyl]thiophen-2-yl]acetic acid
CID 69228219
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 50970588
2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 62856861
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108760194

Frequently Asked Questions

What is the IUPAC name of N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide?
The IUPAC name of N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide (CID 167885837) is N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide.
What is the SMILES notation for N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide?
The canonical SMILES for N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide is CC(=O)NCc1nc(CNC(=O)C(F)Cl)cs1.
What is the InChIKey of N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide?
The InChIKey is QKAPOTVHLRBTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O2S/c1-5(15)12-3-7-14-6(4-17-7)2-13-9(16)8(10)11/h4,8H,2-3H2,1H3,(H,12,15)(H,13,16).
What are the key properties of N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide?
N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide has a molecular weight of 279.72 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide is sourced from PubChem (CID 167885837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).