(E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid

C14H16FNO4S — CID 116816838

IUPAC(E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(CN2CCCCS2(=O)=O)c1
InChIInChI=1S/C14H16FNO4S/c15-13-5-3-11(4-6-14(17)18)9-12(13)10-16-7-1-2-8-21(16,19)20/h3-6,9H,1-2,7-8,10H2,(H,17,18)/b6-4+
InChIKeyXLYHBFZPKNLVPH-GQCTYLIASA-N
MW313.35 g/mol
LogP1.85
Rot. Bonds4

About (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid

(E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid (PubChem CID 116816838) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid
PubChem CID116816838
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name(E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(CN2CCCCS2(=O)=O)c1
InChIInChI=1S/C14H16FNO4S/c15-13-5-3-11(4-6-14(17)18)9-12(13)10-16-7-1-2-8-21(16,19)20/h3-6,9H,1-2,7-8,10H2,(H,17,18)/b6-4+
InChIKeyXLYHBFZPKNLVPH-GQCTYLIASA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid
CID 129114811
3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid
CID 173687317
2-[(3-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 28802063
2-[(2-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 43578510
2-[(4-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 43578515
3-[4-Fluoro-3-(methanesulfonamidomethyl)phenyl]prop-2-enoic acid
CID 54971288
3-[Ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid
CID 60948155
2-[Ethyl-[(3-fluorophenyl)methyl]sulfamoyl]acetic acid
CID 60948288
2-[Benzyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60948564
2-[(2,4-Difluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 60950173
2-[(3,4-Difluorophenyl)methyl-ethylsulfamoyl]acetic acid
CID 60950398
2-[(3,4-Difluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 60950496

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid (CID 116816838) is (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)c(CN2CCCCS2(=O)=O)c1.
What is the InChIKey of (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is XLYHBFZPKNLVPH-GQCTYLIASA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-13-5-3-11(4-6-14(17)18)9-12(13)10-16-7-1-2-8-21(16,19)20/h3-6,9H,1-2,7-8,10H2,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 313.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 116816838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).