[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C17H16FN3O4S2 — CID 9003616

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCC(=O)N(c1nc(COC(=O)CN2CCSC2=O)cs1)c1ccccc1F
InChIInChI=1S/C17H16FN3O4S2/c1-11(22)21(14-5-3-2-4-13(14)18)16-19-12(10-27-16)9-25-15(23)8-20-6-7-26-17(20)24/h2-5,10H,6-9H2,1H3
InChIKeyQOKCNWLWYBOETA-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.18
Rot. Bonds6

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003616) has the molecular formula C17H16FN3O4S2 and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003616
Molecular FormulaC17H16FN3O4S2
Molecular Weight409.46 g/mol
Exact Mass409.06
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCC(=O)N(c1nc(COC(=O)CN2CCSC2=O)cs1)c1ccccc1F
InChIInChI=1S/C17H16FN3O4S2/c1-11(22)21(14-5-3-2-4-13(14)18)16-19-12(10-27-16)9-25-15(23)8-20-6-7-26-17(20)24/h2-5,10H,6-9H2,1H3
InChIKeyQOKCNWLWYBOETA-UHFFFAOYSA-N
XLogP3.18
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003616) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is CC(=O)N(c1nc(COC(=O)CN2CCSC2=O)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is QOKCNWLWYBOETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S2/c1-11(22)21(14-5-3-2-4-13(14)18)16-19-12(10-27-16)9-25-15(23)8-20-6-7-26-17(20)24/h2-5,10H,6-9H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 409.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).