5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione

C20H22FN3O4S — CID 12969045

IUPAC5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Nc2ccc(CCNC[C@H](O)COc3ccc(F)cc3)cc2)S1
InChIInChI=1S/C20H22FN3O4S/c21-14-3-7-17(8-4-14)28-12-16(25)11-22-10-9-13-1-5-15(6-2-13)23-19-18(26)24-20(27)29-19/h1-8,16,19,22-23,25H,9-12H2,(H,24,26,27)/t16-,19?/m0/s1
InChIKeyDOBGKOCHFZYDIL-UCFFOFKASA-N
MW419.48 g/mol
LogP2.12
Rot. Bonds10

About 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione

5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione (PubChem CID 12969045) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione
PubChem CID12969045
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Nc2ccc(CCNC[C@H](O)COc3ccc(F)cc3)cc2)S1
InChIInChI=1S/C20H22FN3O4S/c21-14-3-7-17(8-4-14)28-12-16(25)11-22-10-9-13-1-5-15(6-2-13)23-19-18(26)24-20(27)29-19/h1-8,16,19,22-23,25H,9-12H2,(H,24,26,27)/t16-,19?/m0/s1
InChIKeyDOBGKOCHFZYDIL-UCFFOFKASA-N
XLogP2.12
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione (CID 12969045) is 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Nc2ccc(CCNC[C@H](O)COc3ccc(F)cc3)cc2)S1.
What is the InChIKey of 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione?
The InChIKey is DOBGKOCHFZYDIL-UCFFOFKASA-N. The full InChI is InChI=1S/C20H22FN3O4S/c21-14-3-7-17(8-4-14)28-12-16(25)11-22-10-9-13-1-5-15(6-2-13)23-19-18(26)24-20(27)29-19/h1-8,16,19,22-23,25H,9-12H2,(H,24,26,27)/t16-,19?/m0/s1.
What are the key properties of 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione?
5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione has a molecular weight of 419.48 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12969045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).