methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate

C11H12N6O3S2 — CID 138857334

IUPACmethyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(CN)n2)n1
InChIInChI=1S/C11H12N6O3S2/c1-20-11(19)6-4-22-10(15-6)8(16-17-13)9(18)5-3-21-7(2-12)14-5/h3-4,8-9,18H,2,12H2,1H3
InChIKeyBPTAXUPTHBUCTR-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.93
Rot. Bonds6

About methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate

methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate (PubChem CID 138857334) has the molecular formula C11H12N6O3S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate
PubChem CID138857334
Molecular FormulaC11H12N6O3S2
Molecular Weight340.39 g/mol
Exact Mass340.04
IUPAC Namemethyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(CN)n2)n1
InChIInChI=1S/C11H12N6O3S2/c1-20-11(19)6-4-22-10(15-6)8(16-17-13)9(18)5-3-21-7(2-12)14-5/h3-4,8-9,18H,2,12H2,1H3
InChIKeyBPTAXUPTHBUCTR-UHFFFAOYSA-N
XLogP1.93
TPSA147.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

Ethyl 2-(1-amino-2-hydroxy-2-(2-((((2-(trimethylsilyl)ethoxy)carbonyl)amino)methyl)thiazol-4-yl)ethyl)thiazole-4-carboxylate
CID 138857331
Methyl 2-(1-azido-2-(2-(((tert-butoxycarbonyl)amino)methyl)thiazol-4-yl)-2-hydroxyethyl)thiazole-4-carboxylate
CID 138857345
Ethyl 2-(1-azido-2-hydroxy-2-(2-((((2-(trimethylsilyl)ethoxy)carbonyl)amino)methyl)thiazol-4-yl)ethyl)thiazole-4-carboxylate
CID 138857348
Ethyl 2-(1-amino-2-(2-(((tert-butoxycarbonyl)amino)methyl)thiazol-4-yl)-2-hydroxyethyl)thiazole-4-carboxylate
CID 138857349
Ethyl 2-(1-((tert-butoxycarbonyl)amino)-2-hydroxy-2-(2-((((2-(trimethylsilyl)ethoxy)carbonyl)amino)methyl)thiazol-4-yl)ethyl)thiazole-4-carboxylate
CID 138857351
[4-[2-Azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride
CID 138857355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate (CID 138857334) is methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(CN)n2)n1.
What is the InChIKey of methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BPTAXUPTHBUCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S2/c1-20-11(19)6-4-22-10(15-6)8(16-17-13)9(18)5-3-21-7(2-12)14-5/h3-4,8-9,18H,2,12H2,1H3.
What are the key properties of methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 340.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 138857334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).