tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate

C17H18ClN5O4S — CID 69113073

IUPACtert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(C(=O)NN)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H18ClN5O4S/c1-17(2,3)26-16(25)10-7-20-14(15(24)21-19)23(10)8-9-6-11(27-22-9)12-4-5-13(18)28-12/h4-7H,8,19H2,1-3H3,(H,21,24)
InChIKeyVTUZOYXBVWDZPW-UHFFFAOYSA-N
MW423.88 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate

tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate (PubChem CID 69113073) has the molecular formula C17H18ClN5O4S and a molecular weight of 423.88 g/mol. Its IUPAC name is tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
PubChem CID69113073
Molecular FormulaC17H18ClN5O4S
Molecular Weight423.88 g/mol
Exact Mass423.08
IUPAC Nametert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(C(=O)NN)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H18ClN5O4S/c1-17(2,3)26-16(25)10-7-20-14(15(24)21-19)23(10)8-9-6-11(27-22-9)12-4-5-13(18)28-12/h4-7H,8,19H2,1-3H3,(H,21,24)
InChIKeyVTUZOYXBVWDZPW-UHFFFAOYSA-N
XLogP2.86
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate (CID 69113073) is tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate is CC(C)(C)OC(=O)c1cnc(C(=O)NN)n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate?
The InChIKey is VTUZOYXBVWDZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O4S/c1-17(2,3)26-16(25)10-7-20-14(15(24)21-19)23(10)8-9-6-11(27-22-9)12-4-5-13(18)28-12/h4-7H,8,19H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate?
tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate has a molecular weight of 423.88 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate is sourced from PubChem (CID 69113073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).