3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

C14H16FNO4S — CID 76909214

IUPAC3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H16FNO4S/c15-13-3-1-12(11(9-13)2-4-14(17)18)10-16-5-7-21(19,20)8-6-16/h1-4,9H,5-8,10H2,(H,17,18)
InChIKeyLBELWEDAMFYUOR-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.15
Rot. Bonds4

About 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 76909214) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID76909214
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H16FNO4S/c15-13-3-1-12(11(9-13)2-4-14(17)18)10-16-5-7-21(19,20)8-6-16/h1-4,9H,5-8,10H2,(H,17,18)
InChIKeyLBELWEDAMFYUOR-UHFFFAOYSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (CID 76909214) is 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)ccc1CN1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is LBELWEDAMFYUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-13-3-1-12(11(9-13)2-4-14(17)18)10-16-5-7-21(19,20)8-6-16/h1-4,9H,5-8,10H2,(H,17,18).
What are the key properties of 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 313.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76909214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).