methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate

C9H12N4O4S — CID 171879551

IUPACmethyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(O)C(O)CCN=[N+]=[N-])s1
InChIInChI=1S/C9H12N4O4S/c1-17-9(16)6-4-11-8(18-6)7(15)5(14)2-3-12-13-10/h4-5,7,14-15H,2-3H2,1H3
InChIKeyWLVFCFDFBGBLLI-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.02
Rot. Bonds6

About methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate

methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate (PubChem CID 171879551) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
PubChem CID171879551
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Namemethyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(O)C(O)CCN=[N+]=[N-])s1
InChIInChI=1S/C9H12N4O4S/c1-17-9(16)6-4-11-8(18-6)7(15)5(14)2-3-12-13-10/h4-5,7,14-15H,2-3H2,1H3
InChIKeyWLVFCFDFBGBLLI-UHFFFAOYSA-N
XLogP1.02
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171879918
4-azido-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]butane-1,2-diol
CID 171878964
methyl 2-(4-azido-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171879927
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171879917
methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate
CID 171888511
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
CID 171880442
2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid
CID 171891767
2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid
CID 171857713
3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol
CID 170825704
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate (CID 171879551) is methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C(O)C(O)CCN=[N+]=[N-])s1.
What is the InChIKey of methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate?
The InChIKey is WLVFCFDFBGBLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-17-9(16)6-4-11-8(18-6)7(15)5(14)2-3-12-13-10/h4-5,7,14-15H,2-3H2,1H3.
What are the key properties of methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate has a molecular weight of 272.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 171879551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).