[4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride

C11H13ClN6O3S2 — CID 138857355

IUPAC[4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride
SMILESCOC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(C[NH3+])n2)n1.[Cl-]
InChIInChI=1S/C11H12N6O3S2.ClH/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;1H
InChIKeyHRSQWSMQKJWYHQ-UHFFFAOYSA-N
MW376.85 g/mol
LogP-1.78
Rot. Bonds6

About [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride

[4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride (PubChem CID 138857355) has the molecular formula C11H13ClN6O3S2 and a molecular weight of 376.85 g/mol. Its IUPAC name is [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride.

Molecular Properties

Compound Name[4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride
PubChem CID138857355
Molecular FormulaC11H13ClN6O3S2
Molecular Weight376.85 g/mol
Exact Mass376.02
IUPAC Name[4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride
SMILESCOC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(C[NH3+])n2)n1.[Cl-]
InChIInChI=1S/C11H12N6O3S2.ClH/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;1H
InChIKeyHRSQWSMQKJWYHQ-UHFFFAOYSA-N
XLogP-1.78
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
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-(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
Methyl 2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-azido-2-hydroxyethyl]-1,3-thiazole-4-carboxylate
CID 138857334

Frequently Asked Questions

What is the IUPAC name of [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride?
The IUPAC name of [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride (CID 138857355) is [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride.
What is the SMILES notation for [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride?
The canonical SMILES for [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride is COC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(C[NH3+])n2)n1.[Cl-].
What is the InChIKey of [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride?
The InChIKey is HRSQWSMQKJWYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S2.ClH/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;1H.
What are the key properties of [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride?
[4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride has a molecular weight of 376.85 g/mol, XLogP of -1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-azido-1-hydroxy-2-(4-methoxycarbonyl-1,3-thiazol-2-yl)ethyl]-1,3-thiazol-2-yl]methylazanium chloride is sourced from PubChem (CID 138857355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).