methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate

C14H13ClN2O3S — CID 43320084

IUPACmethyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C14H13ClN2O3S/c1-20-12(18)7-16-13(19)9-3-2-4-10(5-9)14-17-11(6-15)8-21-14/h2-5,8H,6-7H2,1H3,(H,16,19)
InChIKeyNMRYYGHOAVWAIM-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate

methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate (PubChem CID 43320084) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate
PubChem CID43320084
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Namemethyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C14H13ClN2O3S/c1-20-12(18)7-16-13(19)9-3-2-4-10(5-9)14-17-11(6-15)8-21-14/h2-5,8H,6-7H2,1H3,(H,16,19)
InChIKeyNMRYYGHOAVWAIM-UHFFFAOYSA-N
XLogP2.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)benzamide
CID 43319999
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide
CID 114913575
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7882402
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104553239
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
3-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317449
methyl 2-[(3-hydroxybenzoyl)amino]acetate
CID 578046
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2408728
3-chloro-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7119199
methyl 6-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoate
CID 31840507
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate (CID 43320084) is methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(-c2nc(CCl)cs2)c1.
What is the InChIKey of methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate?
The InChIKey is NMRYYGHOAVWAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-20-12(18)7-16-13(19)9-3-2-4-10(5-9)14-17-11(6-15)8-21-14/h2-5,8H,6-7H2,1H3,(H,16,19).
What are the key properties of methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate?
methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate has a molecular weight of 324.79 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate is sourced from PubChem (CID 43320084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).