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

C9H13ClN2O4S — CID 171862655

IUPACethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1C(O)C(O)CCl
InChIInChI=1S/C9H13ClN2O4S/c1-2-16-8(15)5-7(17-9(11)12-5)6(14)4(13)3-10/h4,6,13-14H,2-3H2,1H3,(H2,11,12)
InChIKeyTYAQFSOLTDAMPO-UHFFFAOYSA-N
MW280.73 g/mol
LogP0.54
Rot. Bonds5

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

ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate (PubChem CID 171862655) has the molecular formula C9H13ClN2O4S and a molecular weight of 280.73 g/mol. Its IUPAC name is ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
PubChem CID171862655
Molecular FormulaC9H13ClN2O4S
Molecular Weight280.73 g/mol
Exact Mass280.03
IUPAC Nameethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1C(O)C(O)CCl
InChIInChI=1S/C9H13ClN2O4S/c1-2-16-8(15)5-7(17-9(11)12-5)6(14)4(13)3-10/h4,6,13-14H,2-3H2,1H3,(H2,11,12)
InChIKeyTYAQFSOLTDAMPO-UHFFFAOYSA-N
XLogP0.54
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 170826643
ethyl 2-amino-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate
CID 170832737
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-chloropropyl)-1,3-thiazole-4-carboxylate
CID 59418686
ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
CID 86609812
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-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 53271473
ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate (CID 171862655) is ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N)sc1C(O)C(O)CCl.
What is the InChIKey of ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is TYAQFSOLTDAMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S/c1-2-16-8(15)5-7(17-9(11)12-5)6(14)4(13)3-10/h4,6,13-14H,2-3H2,1H3,(H2,11,12).
What are the key properties of ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 280.73 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171862655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).