ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate

C9H13ClN2O2S — CID 59418686

IUPACethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1CCCCl
InChIInChI=1S/C9H13ClN2O2S/c1-2-14-8(13)7-6(4-3-5-10)15-9(11)12-7/h2-5H2,1H3,(H2,11,12)
InChIKeySFRFJVLFBBWTOC-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate

ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate (PubChem CID 59418686) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate
PubChem CID59418686
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Nameethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1CCCCl
InChIInChI=1S/C9H13ClN2O2S/c1-2-14-8(13)7-6(4-3-5-10)15-9(11)12-7/h2-5H2,1H3,(H2,11,12)
InChIKeySFRFJVLFBBWTOC-UHFFFAOYSA-N
XLogP2.07
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.07
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

ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 155593141
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
CID 139067638
ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 155592395
ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
CID 86609812
ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171862655
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
5-O-ethyl 4-O-methyl 2-amino-1,3-thiazole-4,5-dicarboxylate
CID 88820286
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
2-(2-amino-4-methoxycarbonyl-1,3-thiazol-5-yl)acetic acid
CID 20788301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate (CID 59418686) is ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N)sc1CCCCl.
What is the InChIKey of ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SFRFJVLFBBWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-2-14-8(13)7-6(4-3-5-10)15-9(11)12-7/h2-5H2,1H3,(H2,11,12).
What are the key properties of ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 248.73 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59418686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).