[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C20H17N3O4S — CID 8952520

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C20H17N3O4S/c1-13(19(25)22-23-20(26)14-7-3-2-4-8-14)27-18(24)12-11-17-21-15-9-5-6-10-16(15)28-17/h2-13H,1H3,(H,22,25)(H,23,26)/b12-11+/t13-/m0/s1
InChIKeyDSGXFMXRDALADB-YLSINNKHSA-N
MW395.44 g/mol
LogP2.70
Rot. Bonds5

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8952520) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8952520
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C20H17N3O4S/c1-13(19(25)22-23-20(26)14-7-3-2-4-8-14)27-18(24)12-11-17-21-15-9-5-6-10-16(15)28-17/h2-13H,1H3,(H,22,25)(H,23,26)/b12-11+/t13-/m0/s1
InChIKeyDSGXFMXRDALADB-YLSINNKHSA-N
XLogP2.70
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738726
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907426
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905119
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905093
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527402
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527419
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738760
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527396
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738743
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 8864248

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8952520) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1nc2ccccc2s1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is DSGXFMXRDALADB-YLSINNKHSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-13(19(25)22-23-20(26)14-7-3-2-4-8-14)27-18(24)12-11-17-21-15-9-5-6-10-16(15)28-17/h2-13H,1H3,(H,22,25)(H,23,26)/b12-11+/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 395.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8952520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).