2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C11H9FN2O4S — CID 42504065

IUPAC2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S[C@H](Nc2ccc(F)cc2)C1=O
InChIInChI=1S/C11H9FN2O4S/c12-6-1-3-7(4-2-6)13-9-10(17)14(5-8(15)16)11(18)19-9/h1-4,9,13H,5H2,(H,15,16)/t9-/m0/s1
InChIKeyRTBPOJNCKCNZBW-VIFPVBQESA-N
MW284.27 g/mol
LogP1.34
Rot. Bonds4

About 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 42504065) has the molecular formula C11H9FN2O4S and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID42504065
Molecular FormulaC11H9FN2O4S
Molecular Weight284.27 g/mol
Exact Mass284.03
IUPAC Name2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S[C@H](Nc2ccc(F)cc2)C1=O
InChIInChI=1S/C11H9FN2O4S/c12-6-1-3-7(4-2-6)13-9-10(17)14(5-8(15)16)11(18)19-9/h1-4,9,13H,5H2,(H,15,16)/t9-/m0/s1
InChIKeyRTBPOJNCKCNZBW-VIFPVBQESA-N
XLogP1.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049929
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
5-anilino-3-(2-anilinoethyl)-1,3-thiazolidine-2,4-dione
CID 16643928
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
(5R)-5-(4-chloroanilino)-3-(4-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 42426561
5-(4-fluoroanilino)-3-naphthalen-1-yl-1,3-thiazolidine-2,4-dione
CID 3446267
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
CID 84818185
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7341549
2-[5-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 23762747
(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione
CID 51566651

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 42504065) is 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S[C@H](Nc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RTBPOJNCKCNZBW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9FN2O4S/c12-6-1-3-7(4-2-6)13-9-10(17)14(5-8(15)16)11(18)19-9/h1-4,9,13H,5H2,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 284.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 42504065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).