[(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate

C17H18N2O3S — CID 174607068

IUPAC[(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate
SMILES[H]/N=C(\C)[C@@H](CC(=O)COC(=O)c1ccccc1)c1nc(C)cs1
InChIInChI=1S/C17H18N2O3S/c1-11-10-23-16(19-11)15(12(2)18)8-14(20)9-22-17(21)13-6-4-3-5-7-13/h3-7,10,15,18H,8-9H2,1-2H3/b18-12+/t15-/m1/s1
InChIKeyRDDLMNZBEAARER-GYZOOYGHSA-N
MW330.41 g/mol
LogP3.39
Rot. Bonds7

About [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate

[(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate (PubChem CID 174607068) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate.

Molecular Properties

Compound Name[(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate
PubChem CID174607068
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate
SMILES[H]/N=C(\C)[C@@H](CC(=O)COC(=O)c1ccccc1)c1nc(C)cs1
InChIInChI=1S/C17H18N2O3S/c1-11-10-23-16(19-11)15(12(2)18)8-14(20)9-22-17(21)13-6-4-3-5-7-13/h3-7,10,15,18H,8-9H2,1-2H3/b18-12+/t15-/m1/s1
InChIKeyRDDLMNZBEAARER-GYZOOYGHSA-N
XLogP3.39
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-imino-2-oxohexyl) benzoate
CID 174724327
ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
CID 8024886
[2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate
CID 20849639
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(dimethylamino)benzoate
CID 8010201
[2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate
CID 20849777
3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one
CID 63196473
2-(4-methyl-1,3-thiazol-2-yl)butanoic acid
CID 66752054
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7247236
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724410
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate?
The IUPAC name of [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate (CID 174607068) is [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate.
What is the SMILES notation for [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate?
The canonical SMILES for [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate is [H]/N=C(\C)[C@@H](CC(=O)COC(=O)c1ccccc1)c1nc(C)cs1.
What is the InChIKey of [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate?
The InChIKey is RDDLMNZBEAARER-GYZOOYGHSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-10-23-16(19-11)15(12(2)18)8-14(20)9-22-17(21)13-6-4-3-5-7-13/h3-7,10,15,18H,8-9H2,1-2H3/b18-12+/t15-/m1/s1.
What are the key properties of [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate?
[(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate has a molecular weight of 330.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate is sourced from PubChem (CID 174607068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).