(Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide

C16H19FN2O4S — CID 52515979

IUPAC(Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide
SMILESC/C(=C/C(=O)NCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O4S/c1-11(12-2-4-13(17)5-3-12)8-15(20)18-9-16(21)19-14-6-7-24(22,23)10-14/h2-5,8,14H,6-7,9-10H2,1H3,(H,18,20)(H,19,21)/b11-8-/t14-/m0/s1
InChIKeyJMVMRPUNJHHTQV-MSKHEQNASA-N
MW354.40 g/mol
LogP0.65
Rot. Bonds5

About (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide

(Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide (PubChem CID 52515979) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide
PubChem CID52515979
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name(Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide
SMILESC/C(=C/C(=O)NCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O4S/c1-11(12-2-4-13(17)5-3-12)8-15(20)18-9-16(21)19-14-6-7-24(22,23)10-14/h2-5,8,14H,6-7,9-10H2,1H3,(H,18,20)(H,19,21)/b11-8-/t14-/m0/s1
InChIKeyJMVMRPUNJHHTQV-MSKHEQNASA-N
XLogP0.65
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide with MolForge

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Related Compounds

(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 97462505
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 97462506
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066
N-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-N-propan-2-ylanilino)acetamide
CID 51103962
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251696
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-oxo-5-phenylpentanamide
CID 110606015
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-7-fluoro-2-oxo-1H-quinoline-3-carboxamide
CID 110605998
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 40917372

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide?
The IUPAC name of (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide (CID 52515979) is (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide.
What is the SMILES notation for (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide?
The canonical SMILES for (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide is C/C(=C/C(=O)NCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1.
What is the InChIKey of (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide?
The InChIKey is JMVMRPUNJHHTQV-MSKHEQNASA-N. The full InChI is InChI=1S/C16H19FN2O4S/c1-11(12-2-4-13(17)5-3-12)8-15(20)18-9-16(21)19-14-6-7-24(22,23)10-14/h2-5,8,14H,6-7,9-10H2,1H3,(H,18,20)(H,19,21)/b11-8-/t14-/m0/s1.
What are the key properties of (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide?
(Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide has a molecular weight of 354.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide is sourced from PubChem (CID 52515979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).