4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C13H7FN2O4S — CID 43664477

IUPAC4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CN2C(=O)C(=O)c3cc(F)ccc32)cs1
InChIInChI=1S/C13H7FN2O4S/c14-6-1-2-9-8(3-6)10(17)12(18)16(9)4-7-5-21-11(15-7)13(19)20/h1-3,5H,4H2,(H,19,20)
InChIKeyPOMJCUMYOXMDQU-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.71
Rot. Bonds3

About 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664477) has the molecular formula C13H7FN2O4S and a molecular weight of 306.27 g/mol. Its IUPAC name is 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664477
Molecular FormulaC13H7FN2O4S
Molecular Weight306.27 g/mol
Exact Mass306.01
IUPAC Name4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CN2C(=O)C(=O)c3cc(F)ccc32)cs1
InChIInChI=1S/C13H7FN2O4S/c14-6-1-2-9-8(3-6)10(17)12(18)16(9)4-7-5-21-11(15-7)13(19)20/h1-3,5H,4H2,(H,19,20)
InChIKeyPOMJCUMYOXMDQU-UHFFFAOYSA-N
XLogP1.71
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 43664477) is 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CN2C(=O)C(=O)c3cc(F)ccc32)cs1.
What is the InChIKey of 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is POMJCUMYOXMDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O4S/c14-6-1-2-9-8(3-6)10(17)12(18)16(9)4-7-5-21-11(15-7)13(19)20/h1-3,5H,4H2,(H,19,20).
What are the key properties of 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).