[2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C19H15FN2O4S — CID 2624899

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)Nc1cccc(F)c1
InChIInChI=1S/C19H15FN2O4S/c20-12-4-3-5-13(10-12)21-16(23)11-26-18(25)19-9-8-17(24)22(19)14-6-1-2-7-15(14)27-19/h1-7,10H,8-9,11H2,(H,21,23)/t19-/m0/s1
InChIKeyQVHNCAMOAXZMCS-IBGZPJMESA-N
MW386.40 g/mol
LogP2.94
Rot. Bonds4

About [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2624899) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2624899
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)Nc1cccc(F)c1
InChIInChI=1S/C19H15FN2O4S/c20-12-4-3-5-13(10-12)21-16(23)11-26-18(25)19-9-8-17(24)22(19)14-6-1-2-7-15(14)27-19/h1-7,10H,8-9,11H2,(H,21,23)/t19-/m0/s1
InChIKeyQVHNCAMOAXZMCS-IBGZPJMESA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate 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 [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2624899) is [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is QVHNCAMOAXZMCS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15FN2O4S/c20-12-4-3-5-13(10-12)21-16(23)11-26-18(25)19-9-8-17(24)22(19)14-6-1-2-7-15(14)27-19/h1-7,10H,8-9,11H2,(H,21,23)/t19-/m0/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2624899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).