ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate

C10H14N2O2S — CID 92530739

IUPACethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate
SMILESC=CC/N=C1\N=C(C)[C@H](C(=O)OCC)S1
InChIInChI=1S/C10H14N2O2S/c1-4-6-11-10-12-7(3)8(15-10)9(13)14-5-2/h4,8H,1,5-6H2,2-3H3/b11-10+/t8-/m1/s1
InChIKeyTZBXXJJVVBZVHF-IRXCETGXSA-N
MW226.30 g/mol
LogP1.67
Rot. Bonds4

About ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate

ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate (PubChem CID 92530739) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate
PubChem CID92530739
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Nameethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate
SMILESC=CC/N=C1\N=C(C)[C@H](C(=O)OCC)S1
InChIInChI=1S/C10H14N2O2S/c1-4-6-11-10-12-7(3)8(15-10)9(13)14-5-2/h4,8H,1,5-6H2,2-3H3/b11-10+/t8-/m1/s1
InChIKeyTZBXXJJVVBZVHF-IRXCETGXSA-N
XLogP1.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate (CID 92530739) is ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate is C=CC/N=C1\N=C(C)[C@H](C(=O)OCC)S1.
What is the InChIKey of ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate?
The InChIKey is TZBXXJJVVBZVHF-IRXCETGXSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-4-6-11-10-12-7(3)8(15-10)9(13)14-5-2/h4,8H,1,5-6H2,2-3H3/b11-10+/t8-/m1/s1.
What are the key properties of ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate?
ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-4-methyl-2-prop-2-enylimino-5H-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 92530739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).