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

C9H13N5O4S — CID 170826643

IUPACethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C9H13N5O4S/c1-2-18-8(17)5-7(19-9(10)13-5)6(16)4(15)3-12-14-11/h4,6,15-16H,2-3H2,1H3,(H2,10,13)
InChIKeyCBABURJSTMCYIY-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.61
Rot. Bonds6

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

ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate (PubChem CID 170826643) has the molecular formula C9H13N5O4S and a molecular weight of 287.30 g/mol. Its IUPAC name is ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
PubChem CID170826643
Molecular FormulaC9H13N5O4S
Molecular Weight287.30 g/mol
Exact Mass287.07
IUPAC Nameethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1C(O)C(O)CN=[N+]=[N-]
InChIInChI=1S/C9H13N5O4S/c1-2-18-8(17)5-7(19-9(10)13-5)6(16)4(15)3-12-14-11/h4,6,15-16H,2-3H2,1H3,(H2,10,13)
InChIKeyCBABURJSTMCYIY-UHFFFAOYSA-N
XLogP0.61
TPSA154.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171862655
ethyl 2-amino-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate
CID 170832737
bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
CID 139067638
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580
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
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
1-(6-amino-3-methyl-2-pyridinyl)-3-azidopropane-1,2-diol
CID 170825697
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate (CID 170826643) is ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N)sc1C(O)C(O)CN=[N+]=[N-].
What is the InChIKey of ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is CBABURJSTMCYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4S/c1-2-18-8(17)5-7(19-9(10)13-5)6(16)4(15)3-12-14-11/h4,6,15-16H,2-3H2,1H3,(H2,10,13).
What are the key properties of ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 287.30 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(3-azido-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170826643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).