methyl 2-azido-1,3-thiazole-5-carboxylate

C5H4N4O2S — CID 139026494

IUPACmethyl 2-azido-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N=[N+]=[N-])s1
InChIInChI=1S/C5H4N4O2S/c1-11-4(10)3-2-7-5(12-3)8-9-6/h2H,1H3
InChIKeyFHDLQIFYJOUKSY-UHFFFAOYSA-N
MW184.18 g/mol
LogP1.87
Rot. Bonds2

About methyl 2-azido-1,3-thiazole-5-carboxylate

methyl 2-azido-1,3-thiazole-5-carboxylate (PubChem CID 139026494) has the molecular formula C5H4N4O2S and a molecular weight of 184.18 g/mol. Its IUPAC name is methyl 2-azido-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-azido-1,3-thiazole-5-carboxylate
PubChem CID139026494
Molecular FormulaC5H4N4O2S
Molecular Weight184.18 g/mol
Exact Mass184.01
IUPAC Namemethyl 2-azido-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N=[N+]=[N-])s1
InChIInChI=1S/C5H4N4O2S/c1-11-4(10)3-2-7-5(12-3)8-9-6/h2H,1H3
InChIKeyFHDLQIFYJOUKSY-UHFFFAOYSA-N
XLogP1.87
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-azido-1,3-thiazole-5-carboxylate (CID 139026494) is methyl 2-azido-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-azido-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-azido-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N=[N+]=[N-])s1.
What is the InChIKey of methyl 2-azido-1,3-thiazole-5-carboxylate?
The InChIKey is FHDLQIFYJOUKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2S/c1-11-4(10)3-2-7-5(12-3)8-9-6/h2H,1H3.
What are the key properties of methyl 2-azido-1,3-thiazole-5-carboxylate?
methyl 2-azido-1,3-thiazole-5-carboxylate has a molecular weight of 184.18 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139026494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).