(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate

C13H13ClN2O2S — CID 66372721

IUPAC(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
SMILESNCCc1nc(C(=O)OCc2ccccc2Cl)cs1
InChIInChI=1S/C13H13ClN2O2S/c14-10-4-2-1-3-9(10)7-18-13(17)11-8-19-12(16-11)5-6-15/h1-4,8H,5-7,15H2
InChIKeyOKYMFBAABFESNA-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.65
Rot. Bonds5

About (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate

(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate (PubChem CID 66372721) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
PubChem CID66372721
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
SMILESNCCc1nc(C(=O)OCc2ccccc2Cl)cs1
InChIInChI=1S/C13H13ClN2O2S/c14-10-4-2-1-3-9(10)7-18-13(17)11-8-19-12(16-11)5-6-15/h1-4,8H,5-7,15H2
InChIKeyOKYMFBAABFESNA-UHFFFAOYSA-N
XLogP2.65
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-[2-(2,3-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623940
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone
CID 116585435
3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373104
(2-chlorophenyl)methyl 4-chloropyridine-2-carboxylate
CID 60630389
ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
CID 160884615
(2-chlorophenyl)methyl 6-chloropyridazine-3-carboxylate
CID 63840334
2-(2-aminoethyl)-N-[2-(2-chlorophenoxy)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 120618974
cycloheptyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373299
2-(2-aminoethyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66372645
2-(2-aminoethyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618131
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116585460
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-thiophen-3-ylethanone
CID 116585550

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate (CID 66372721) is (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate is NCCc1nc(C(=O)OCc2ccccc2Cl)cs1.
What is the InChIKey of (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is OKYMFBAABFESNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c14-10-4-2-1-3-9(10)7-18-13(17)11-8-19-12(16-11)5-6-15/h1-4,8H,5-7,15H2.
What are the key properties of (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66372721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).