1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one

C17H18FN3OS2 — CID 100577337

IUPAC1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCCC(=O)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3OS2/c1-2-3-15(22)21-8-9-23-16(21)10-14-11-24-17(20-14)19-13-6-4-12(18)5-7-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20)/b16-10+
InChIKeyYOGCVZYDBNNVFA-MHWRWJLKSA-N
MW363.48 g/mol
LogP4.70
Rot. Bonds5

About 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one

1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 100577337) has the molecular formula C17H18FN3OS2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID100577337
Molecular FormulaC17H18FN3OS2
Molecular Weight363.48 g/mol
Exact Mass363.09
IUPAC Name1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCCC(=O)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3OS2/c1-2-3-15(22)21-8-9-23-16(21)10-14-11-24-17(20-14)19-13-6-4-12(18)5-7-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20)/b16-10+
InChIKeyYOGCVZYDBNNVFA-MHWRWJLKSA-N
XLogP4.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one 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 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one (CID 100577337) is 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one is CCCC(=O)N1CCS/C1=C/c1csc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is YOGCVZYDBNNVFA-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H18FN3OS2/c1-2-3-15(22)21-8-9-23-16(21)10-14-11-24-17(20-14)19-13-6-4-12(18)5-7-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20)/b16-10+.
What are the key properties of 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one?
1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 363.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 100577337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).