(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide

C15H20FN3O3S — CID 95255170

IUPAC(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Nc1ccc(F)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C15H20FN3O3S/c1-3-7-17-15(20)11(2)18-12-5-6-13(16)14(10-12)19-8-4-9-23(19,21)22/h3,5-6,10-11,18H,1,4,7-9H2,2H3,(H,17,20)/t11-/m0/s1
InChIKeyBRUMPUDGNXYEJH-NSHDSACASA-N
MW341.41 g/mol
LogP1.47
Rot. Bonds6

About (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide

(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide (PubChem CID 95255170) has the molecular formula C15H20FN3O3S and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide
PubChem CID95255170
Molecular FormulaC15H20FN3O3S
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC Name(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Nc1ccc(F)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C15H20FN3O3S/c1-3-7-17-15(20)11(2)18-12-5-6-13(16)14(10-12)19-8-4-9-23(19,21)22/h3,5-6,10-11,18H,1,4,7-9H2,2H3,(H,17,20)/t11-/m0/s1
InChIKeyBRUMPUDGNXYEJH-NSHDSACASA-N
XLogP1.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide (CID 95255170) is (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)Nc1ccc(F)c(N2CCCS2(=O)=O)c1.
What is the InChIKey of (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide?
The InChIKey is BRUMPUDGNXYEJH-NSHDSACASA-N. The full InChI is InChI=1S/C15H20FN3O3S/c1-3-7-17-15(20)11(2)18-12-5-6-13(16)14(10-12)19-8-4-9-23(19,21)22/h3,5-6,10-11,18H,1,4,7-9H2,2H3,(H,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide?
(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide has a molecular weight of 341.41 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide is sourced from PubChem (CID 95255170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).