4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid

C12H10FNO4S — CID 106698938

IUPAC4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CCSC2=O)cc1F
InChIInChI=1S/C12H10FNO4S/c13-9-5-7(1-2-8(9)11(16)17)6-14-10(15)3-4-19-12(14)18/h1-2,5H,3-4,6H2,(H,16,17)
InChIKeyHSPPQGWPHDUUGB-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.11
Rot. Bonds3

About 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid

4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid (PubChem CID 106698938) has the molecular formula C12H10FNO4S and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
PubChem CID106698938
Molecular FormulaC12H10FNO4S
Molecular Weight283.28 g/mol
Exact Mass283.03
IUPAC Name4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CCSC2=O)cc1F
InChIInChI=1S/C12H10FNO4S/c13-9-5-7(1-2-8(9)11(16)17)6-14-10(15)3-4-19-12(14)18/h1-2,5H,3-4,6H2,(H,16,17)
InChIKeyHSPPQGWPHDUUGB-UHFFFAOYSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione
CID 19838636
5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile
CID 107882256
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid
CID 106698866
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
2-fluoro-4-[(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)methyl]benzoic acid
CID 106698940
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
8-fluoro-5-[(4-phenoxyphenyl)methyl]-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 164874372

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid (CID 106698938) is 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CN2C(=O)CCSC2=O)cc1F.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is HSPPQGWPHDUUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4S/c13-9-5-7(1-2-8(9)11(16)17)6-14-10(15)3-4-19-12(14)18/h1-2,5H,3-4,6H2,(H,16,17).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid?
4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).