methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate

C7H8ClNO2S — CID 130580444

IUPACmethyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate
SMILESCOC(=O)C(Cl)c1cnc(C)s1
InChIInChI=1S/C7H8ClNO2S/c1-4-9-3-5(12-4)6(8)7(10)11-2/h3,6H,1-2H3
InChIKeyMZMXNNZAEXSPHN-UHFFFAOYSA-N
MW205.67 g/mol
LogP1.90
Rot. Bonds2

About methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate

methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate (PubChem CID 130580444) has the molecular formula C7H8ClNO2S and a molecular weight of 205.67 g/mol. Its IUPAC name is methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate
PubChem CID130580444
Molecular FormulaC7H8ClNO2S
Molecular Weight205.67 g/mol
Exact Mass205.00
IUPAC Namemethyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate
SMILESCOC(=O)C(Cl)c1cnc(C)s1
InChIInChI=1S/C7H8ClNO2S/c1-4-9-3-5(12-4)6(8)7(10)11-2/h3,6H,1-2H3
InChIKeyMZMXNNZAEXSPHN-UHFFFAOYSA-N
XLogP1.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.67
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)acetate
CID 130580412
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
(3R)-3-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 96749685
2-(dimethylamino)-2-(2-methyl-1,3-thiazol-5-yl)acetic acid
CID 126972584
methyl 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 115353240
methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 60941784
(2R)-2-amino-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one
CID 96631567
methyl (2R,3S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 99834931
2-(dimethoxyamino)-1-(2-methyl-1,3-thiazol-5-yl)ethanol
CID 178165981
2-methyl-5-[(2S)-3-methylbutan-2-yl]-1,3-thiazole
CID 166765987
2-methoxy-2-(2-methyl-1,3-thiazol-5-yl)acetonitrile
CID 126983495
methyl 5-(1-aminoethyl)-1,3-thiazole-2-carboxylate
CID 115017066

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate?
The IUPAC name of methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate (CID 130580444) is methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate.
What is the SMILES notation for methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate?
The canonical SMILES for methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate is COC(=O)C(Cl)c1cnc(C)s1.
What is the InChIKey of methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate?
The InChIKey is MZMXNNZAEXSPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S/c1-4-9-3-5(12-4)6(8)7(10)11-2/h3,6H,1-2H3.
What are the key properties of methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate?
methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate has a molecular weight of 205.67 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(2-methyl-1,3-thiazol-5-yl)acetate is sourced from PubChem (CID 130580444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).