(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid

C13H14FNO4S — CID 116816847

IUPAC(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(N2CCCCS2(=O)=O)ccc1F
InChIInChI=1S/C13H14FNO4S/c14-12-5-4-11(9-10(12)3-6-13(16)17)15-7-1-2-8-20(15,18)19/h3-6,9H,1-2,7-8H2,(H,16,17)/b6-3+
InChIKeyLANAFRBHPMPNAC-ZZXKWVIFSA-N
MW299.32 g/mol
LogP1.85
Rot. Bonds3

About (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 116816847) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid
PubChem CID116816847
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(N2CCCCS2(=O)=O)ccc1F
InChIInChI=1S/C13H14FNO4S/c14-12-5-4-11(9-10(12)3-6-13(16)17)15-7-1-2-8-20(15,18)19/h3-6,9H,1-2,7-8H2,(H,16,17)/b6-3+
InChIKeyLANAFRBHPMPNAC-ZZXKWVIFSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
(E)-3-[2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 104781492
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
(E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid
CID 102822206
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
2-(3-fluorophenyl)thiazinane 1,1-dioxide
CID 82081520
N-(3,4-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7686052
5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
CID 116814423
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3,4-difluorobenzamide
CID 7584559
3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908281
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
CID 116814448
2-(1,1-dioxothiazinan-2-yl)-4,5-difluorobenzoic acid
CID 116814440

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid (CID 116816847) is (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(N2CCCCS2(=O)=O)ccc1F.
What is the InChIKey of (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is LANAFRBHPMPNAC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H14FNO4S/c14-12-5-4-11(9-10(12)3-6-13(16)17)15-7-1-2-8-20(15,18)19/h3-6,9H,1-2,7-8H2,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 299.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 116816847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).