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

C13H13ClN2O2S — CID 131722526

IUPACmethyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N)sc1CCc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c1-18-12(17)11-10(19-13(15)16-11)6-5-8-3-2-4-9(14)7-8/h2-4,7H,5-6H2,1H3,(H2,15,16)
InChIKeyLGRORZZWDGLEEI-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.95
Rot. Bonds4

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

methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 131722526) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate
PubChem CID131722526
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Namemethyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N)sc1CCc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c1-18-12(17)11-10(19-13(15)16-11)6-5-8-3-2-4-9(14)7-8/h2-4,7H,5-6H2,1H3,(H2,15,16)
InChIKeyLGRORZZWDGLEEI-UHFFFAOYSA-N
XLogP2.95
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 165177655
2-(2-amino-4-methoxycarbonyl-1,3-thiazol-5-yl)acetic acid
CID 20788301
methyl 2-amino-5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271136
methyl 2-amino-5-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 53271259
methyl 4-amino-2-[(3-chlorophenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647586
methyl 2-amino-5-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 53271200
5-[(3-chlorophenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine
CID 62065554
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
5-[2-(3-chlorophenyl)ethyl]-2-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxamide
CID 173062481
methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 56948602

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate (CID 131722526) is methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N)sc1CCc1cccc(Cl)c1.
What is the InChIKey of methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is LGRORZZWDGLEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-18-12(17)11-10(19-13(15)16-11)6-5-8-3-2-4-9(14)7-8/h2-4,7H,5-6H2,1H3,(H2,15,16).
What are the key properties of methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate?
methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 131722526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).