acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide

C8H10ClN3OS — CID 174885566

IUPACacetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCC#N.CC(=O)Nc1ncc(CCl)s1
InChIInChI=1S/C6H7ClN2OS.C2H3N/c1-4(10)9-6-8-3-5(2-7)11-6;1-2-3/h3H,2H2,1H3,(H,8,9,10);1H3
InChIKeyQRJFMSGCEWQTNM-UHFFFAOYSA-N
MW231.71 g/mol
LogP2.37
Rot. Bonds2

About acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide

acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 174885566) has the molecular formula C8H10ClN3OS and a molecular weight of 231.71 g/mol. Its IUPAC name is acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Nameacetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID174885566
Molecular FormulaC8H10ClN3OS
Molecular Weight231.71 g/mol
Exact Mass231.02
IUPAC Nameacetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCC#N.CC(=O)Nc1ncc(CCl)s1
InChIInChI=1S/C6H7ClN2OS.C2H3N/c1-4(10)9-6-8-3-5(2-7)11-6;1-2-3/h3H,2H2,1H3,(H,8,9,10);1H3
InChIKeyQRJFMSGCEWQTNM-UHFFFAOYSA-N
XLogP2.37
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.71
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane
CID 163681117
(5-ethyl-1,3-thiazol-2-yl)carbamic acid
CID 90989275
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
N-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 71308050
N-[5-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-1,3-thiazol-2-yl]acetamide
CID 54507195
N-(5-acetyl-1,3-thiazol-2-yl)acetamide;hydrobromide
CID 141437106
2-chloro-N-(5-cyano-1,3-thiazol-2-yl)acetamide
CID 166432032
2-cyano-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
CID 54382001
N-[5-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 87756787
2-acetamido-1,3-thiazole-5-sulfonic acid;hydrochloride
CID 174821930
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-2-methylpropanamide
CID 60779121
2-amino-N-(5-ethyl-1,3-thiazol-2-yl)-2-methylpropanamide
CID 119307130

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide (CID 174885566) is acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide is CC#N.CC(=O)Nc1ncc(CCl)s1.
What is the InChIKey of acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is QRJFMSGCEWQTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2OS.C2H3N/c1-4(10)9-6-8-3-5(2-7)11-6;1-2-3/h3H,2H2,1H3,(H,8,9,10);1H3.
What are the key properties of acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 231.71 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 174885566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).