methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate

C11H17N3O3S — CID 146026381

IUPACmethyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1(O)N=C(N)S/C1=N\C1CCCCC1
InChIInChI=1S/C11H17N3O3S/c1-17-9(15)11(16)8(18-10(12)14-11)13-7-5-3-2-4-6-7/h7,16H,2-6H2,1H3,(H2,12,14)/b13-8-
InChIKeyBRHWVLDMZKRZOT-JYRVWZFOSA-N
MW271.34 g/mol
LogP0.64
Rot. Bonds2

About methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate

methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate (PubChem CID 146026381) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate
PubChem CID146026381
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1(O)N=C(N)S/C1=N\C1CCCCC1
InChIInChI=1S/C11H17N3O3S/c1-17-9(15)11(16)8(18-10(12)14-11)13-7-5-3-2-4-6-7/h7,16H,2-6H2,1H3,(H2,12,14)/b13-8-
InChIKeyBRHWVLDMZKRZOT-JYRVWZFOSA-N
XLogP0.64
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (z)-5-(cyclohexylimino)-4-hydroxy-2-iminothiazolidine-4-carboxylate
CID 146026390

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate (CID 146026381) is methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate is COC(=O)C1(O)N=C(N)S/C1=N\C1CCCCC1.
What is the InChIKey of methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate?
The InChIKey is BRHWVLDMZKRZOT-JYRVWZFOSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-17-9(15)11(16)8(18-10(12)14-11)13-7-5-3-2-4-6-7/h7,16H,2-6H2,1H3,(H2,12,14)/b13-8-.
What are the key properties of methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate?
methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-cyclohexylimino-4-hydroxy-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 146026381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).