[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C17H18N2O6S — CID 9064991

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O6S/c1-11(17(21)18-12-8-9-26(22,23)10-12)24-16(20)7-6-15-19-13-4-2-3-5-14(13)25-15/h2-7,11-12H,8-10H2,1H3,(H,18,21)/b7-6+/t11-,12-/m0/s1
InChIKeyYCQWHSBDTPFZRR-KZQRZKTQSA-N
MW378.41 g/mol
LogP1.08
Rot. Bonds5

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 9064991) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID9064991
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O6S/c1-11(17(21)18-12-8-9-26(22,23)10-12)24-16(20)7-6-15-19-13-4-2-3-5-14(13)25-15/h2-7,11-12H,8-10H2,1H3,(H,18,21)/b7-6+/t11-,12-/m0/s1
InChIKeyYCQWHSBDTPFZRR-KZQRZKTQSA-N
XLogP1.08
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 38833129
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303872
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303939
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029329
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9065003
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935228
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303876
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303658
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739012
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303671
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303666
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029343

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 9064991) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is YCQWHSBDTPFZRR-KZQRZKTQSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-11(17(21)18-12-8-9-26(22,23)10-12)24-16(20)7-6-15-19-13-4-2-3-5-14(13)25-15/h2-7,11-12H,8-10H2,1H3,(H,18,21)/b7-6+/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 378.41 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 9064991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).