acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C19H24N4O7S — CID 173214372

IUPACacetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)OC(C)=O.CON=c1sc2cc(N3C[C@H](CNC(C)=O)OC3=O)ccc2n1C
InChIInChI=1S/C15H18N4O4S.C4H6O3/c1-9(20)16-7-11-8-19(15(21)23-11)10-4-5-12-13(6-10)24-14(17-22-3)18(12)2;1-3(5)7-4(2)6/h4-6,11H,7-8H2,1-3H3,(H,16,20);1-2H3/t11-;/m0./s1
InChIKeyBHSQKCYEASBZRH-MERQFXBCSA-N
MW452.49 g/mol
LogP1.26
Rot. Bonds4

About acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 173214372) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Nameacetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID173214372
Molecular FormulaC19H24N4O7S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Nameacetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)OC(C)=O.CON=c1sc2cc(N3C[C@H](CNC(C)=O)OC3=O)ccc2n1C
InChIInChI=1S/C15H18N4O4S.C4H6O3/c1-9(20)16-7-11-8-19(15(21)23-11)10-4-5-12-13(6-10)24-14(17-22-3)18(12)2;1-3(5)7-4(2)6/h4-6,11H,7-8H2,1-3H3,(H,16,20);1-2H3/t11-;/m0./s1
InChIKeyBHSQKCYEASBZRH-MERQFXBCSA-N
XLogP1.26
TPSA128.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-hydroxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173214620
tert-butyl N-[[3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 173214204
N-[[(5S)-3-[(2E)-2-ethoxyimino-3-ethyl-1,3-benzothiazol-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11314944
tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 173214393
N-[[(5S)-3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
CID 15341034
5-chloro-N-[[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070748
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[(5S)-3-(4-amino-3-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54229929
N-[[(5S)-3-(3-hydroxy-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57061555
N-[[(5S)-3-(4-iodo-3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57270308
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
methyl N-[[3-(2-methoxyimino-1-methyl-3,4-dihydroquinolin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72791269

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 173214372) is acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)OC(C)=O.CON=c1sc2cc(N3C[C@H](CNC(C)=O)OC3=O)ccc2n1C.
What is the InChIKey of acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is BHSQKCYEASBZRH-MERQFXBCSA-N. The full InChI is InChI=1S/C15H18N4O4S.C4H6O3/c1-9(20)16-7-11-8-19(15(21)23-11)10-4-5-12-13(6-10)24-14(17-22-3)18(12)2;1-3(5)7-4(2)6/h4-6,11H,7-8H2,1-3H3,(H,16,20);1-2H3/t11-;/m0./s1.
What are the key properties of acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 452.49 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 173214372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).