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

C16H13N3O3S — CID 20849639

IUPAC[2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate
SMILES[H]/N=C(/COC(=O)c1ccccc1)c1csc(-c2cc(C)on2)n1
InChIInChI=1S/C16H13N3O3S/c1-10-7-13(19-22-10)15-18-14(9-23-15)12(17)8-21-16(20)11-5-3-2-4-6-11/h2-7,9,17H,8H2,1H3/b17-12-
InChIKeyQLACBPLAIGYIQB-ATVHPVEESA-N
MW327.37 g/mol
LogP3.33
Rot. Bonds5

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

[2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate (PubChem CID 20849639) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate.

Molecular Properties

Compound Name[2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate
PubChem CID20849639
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name[2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate
SMILES[H]/N=C(/COC(=O)c1ccccc1)c1csc(-c2cc(C)on2)n1
InChIInChI=1S/C16H13N3O3S/c1-10-7-13(19-22-10)15-18-14(9-23-15)12(17)8-21-16(20)11-5-3-2-4-6-11/h2-7,9,17H,8H2,1H3/b17-12-
InChIKeyQLACBPLAIGYIQB-ATVHPVEESA-N
XLogP3.33
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-imino-2-(2-phenyl-1,3-thiazol-4-yl)ethyl] 4-methylbenzoate
CID 20849777
[2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate
CID 22302977
1-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethanone
CID 2745414
(3-bromo-1,2-oxazol-5-yl)methyl benzoate
CID 52951006
[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 11633286
[(4R)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2-oxohexyl] benzoate
CID 174607068
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate
CID 22302430
5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 91966328
[2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate
CID 22302101
(5-imino-2-oxohexyl) benzoate
CID 174724327
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589

Frequently Asked Questions

What is the IUPAC name of [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate?
The IUPAC name of [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate (CID 20849639) is [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate.
What is the SMILES notation for [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate?
The canonical SMILES for [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate is [H]/N=C(/COC(=O)c1ccccc1)c1csc(-c2cc(C)on2)n1.
What is the InChIKey of [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate?
The InChIKey is QLACBPLAIGYIQB-ATVHPVEESA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-10-7-13(19-22-10)15-18-14(9-23-15)12(17)8-21-16(20)11-5-3-2-4-6-11/h2-7,9,17H,8H2,1H3/b17-12-.
What are the key properties of [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate?
[2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate has a molecular weight of 327.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imino-2-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethyl] benzoate is sourced from PubChem (CID 20849639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).