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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Related Compounds

ethyl (2S)-3-oxothiane-2-carboxylate
CID 86316924
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (4R,5R)-2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 93488827
ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate
CID 71610298
ethyl 4-methyl-6-(2-methylhex-5-enyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123438757
ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 89024766
ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate
CID 3067750
3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 19748795
ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 3834162
ethyl 1,3-dithiole-2-carboxylate
CID 15190234
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
ethyl 3,4-bis(phenylimino)thietane-2-carboxylate
CID 101013302

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).