[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate

C18H21N3O4S — CID 55443881

IUPAC[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)NNC(=O)Cc1nc(C)cs1)c1ccccc1
InChIInChI=1S/C18H21N3O4S/c1-3-14(13-7-5-4-6-8-13)18(24)25-10-16(23)21-20-15(22)9-17-19-12(2)11-26-17/h4-8,11,14H,3,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyYFKIVTQFFKEHEH-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.88
Rot. Bonds7

About [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate

[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate (PubChem CID 55443881) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
PubChem CID55443881
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)NNC(=O)Cc1nc(C)cs1)c1ccccc1
InChIInChI=1S/C18H21N3O4S/c1-3-14(13-7-5-4-6-8-13)18(24)25-10-16(23)21-20-15(22)9-17-19-12(2)11-26-17/h4-8,11,14H,3,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyYFKIVTQFFKEHEH-UHFFFAOYSA-N
XLogP1.88
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
CID 8758822
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] naphthalene-2-carboxylate
CID 55443767
4-amino-1-(4-methyl-1,3-thiazol-2-yl)-4-phenylbutan-2-one
CID 116553119
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 18207921
N'-[2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetyl]-2-(4-methyl-1,3-thiazol-2-yl)acetohydrazide
CID 78840619
N'-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]-2-(4-methyl-1,3-thiazol-2-yl)acetohydrazide
CID 9478110
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7433512
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2089813
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230022
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55445183
ethyl 2-phenylbutanoate;sulfane
CID 174662373

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate (CID 55443881) is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)NNC(=O)Cc1nc(C)cs1)c1ccccc1.
What is the InChIKey of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is YFKIVTQFFKEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-14(13-7-5-4-6-8-13)18(24)25-10-16(23)21-20-15(22)9-17-19-12(2)11-26-17/h4-8,11,14H,3,9-10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate?
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 375.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 55443881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).