(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide

C14H14N2O4S — CID 38833129

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N2O4S/c17-13(15-10-7-8-21(18,19)9-10)5-6-14-16-11-3-1-2-4-12(11)20-14/h1-6,10H,7-9H2,(H,15,17)/b6-5+/t10-/m1/s1
InChIKeyRTJQKAQIHJRXOY-BRAIEQGRSA-N
MW306.34 g/mol
LogP1.14
Rot. Bonds3

About (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (PubChem CID 38833129) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
PubChem CID38833129
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N2O4S/c17-13(15-10-7-8-21(18,19)9-10)5-6-14-16-11-3-1-2-4-12(11)20-14/h1-6,10H,7-9H2,(H,15,17)/b6-5+/t10-/m1/s1
InChIKeyRTJQKAQIHJRXOY-BRAIEQGRSA-N
XLogP1.14
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
4-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]butanamide
CID 39397535
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
[(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
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
(E)-3-(1,3-benzoxazol-2-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)prop-2-enamide
CID 51247515
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (CID 38833129) is (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2o1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The InChIKey is RTJQKAQIHJRXOY-BRAIEQGRSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-13(15-10-7-8-21(18,19)9-10)5-6-14-16-11-3-1-2-4-12(11)20-14/h1-6,10H,7-9H2,(H,15,17)/b6-5+/t10-/m1/s1.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide has a molecular weight of 306.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide is sourced from PubChem (CID 38833129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).