3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione

C16H13FN2O2S — CID 4735989

IUPAC3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Nc2cccc(F)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H13FN2O2S/c17-12-7-4-8-13(9-12)18-14-15(20)19(16(21)22-14)10-11-5-2-1-3-6-11/h1-9,14,18H,10H2
InChIKeyAHSMQKXQNNWZFI-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.46
Rot. Bonds4

About 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione

3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione (PubChem CID 4735989) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione
PubChem CID4735989
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Nc2cccc(F)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H13FN2O2S/c17-12-7-4-8-13(9-12)18-14-15(20)19(16(21)22-14)10-11-5-2-1-3-6-11/h1-9,14,18H,10H2
InChIKeyAHSMQKXQNNWZFI-UHFFFAOYSA-N
XLogP3.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione
CID 4735985
5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4728939
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7341549
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
5-anilino-3-(2-anilinoethyl)-1,3-thiazolidine-2,4-dione
CID 16643928
5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3730963
(5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126156151
2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2049934
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
CID 84818185
2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 42504065

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione (CID 4735989) is 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione is O=C1SC(Nc2cccc(F)c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione?
The InChIKey is AHSMQKXQNNWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-12-7-4-8-13(9-12)18-14-15(20)19(16(21)22-14)10-11-5-2-1-3-6-11/h1-9,14,18H,10H2.
What are the key properties of 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione?
3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione has a molecular weight of 316.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3-fluoroanilino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4735989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).