methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate

C10H13ClN2O3S — CID 167910752

IUPACmethyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCNC(=O)CCl)sc1C
InChIInChI=1S/C10H13ClN2O3S/c1-6-9(10(15)16-2)13-8(17-6)3-4-12-7(14)5-11/h3-5H2,1-2H3,(H,12,14)
InChIKeySRAOLUDHRVMKRZ-UHFFFAOYSA-N
MW276.75 g/mol
LogP1.14
Rot. Bonds5

About methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 167910752) has the molecular formula C10H13ClN2O3S and a molecular weight of 276.75 g/mol. Its IUPAC name is methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID167910752
Molecular FormulaC10H13ClN2O3S
Molecular Weight276.75 g/mol
Exact Mass276.03
IUPAC Namemethyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCNC(=O)CCl)sc1C
InChIInChI=1S/C10H13ClN2O3S/c1-6-9(10(15)16-2)13-8(17-6)3-4-12-7(14)5-11/h3-5H2,1-2H3,(H,12,14)
InChIKeySRAOLUDHRVMKRZ-UHFFFAOYSA-N
XLogP1.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 51.14
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

methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
methyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422814
methyl 2-[(2-methoxyethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422071
methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 136572846
methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422857
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422892
ethyl 2-(2-aminoethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527168
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
methyl 2-[2-(carbamoylamino)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 83117228
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 167910752) is methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CCNC(=O)CCl)sc1C.
What is the InChIKey of methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is SRAOLUDHRVMKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S/c1-6-9(10(15)16-2)13-8(17-6)3-4-12-7(14)5-11/h3-5H2,1-2H3,(H,12,14).
What are the key properties of methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 276.75 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167910752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).