[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C25H19FN2O4S — CID 2625755

IUPAC[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(Nc1ccc(F)cc1)[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccccc1
InChIInChI=1S/C25H19FN2O4S/c26-17-10-12-18(13-11-17)27-23(30)22(16-6-2-1-3-7-16)32-24(31)25-15-14-21(29)28(25)19-8-4-5-9-20(19)33-25/h1-13,22H,14-15H2,(H,27,30)/t22-,25+/m0/s1
InChIKeyGXQIMEWZWHCQCL-WIOPSUGQSA-N
MW462.50 g/mol
LogP4.68
Rot. Bonds5

About [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2625755) has the molecular formula C25H19FN2O4S and a molecular weight of 462.50 g/mol. Its IUPAC name is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2625755
Molecular FormulaC25H19FN2O4S
Molecular Weight462.50 g/mol
Exact Mass462.10
IUPAC Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(Nc1ccc(F)cc1)[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccccc1
InChIInChI=1S/C25H19FN2O4S/c26-17-10-12-18(13-11-17)27-23(30)22(16-6-2-1-3-7-16)32-24(31)25-15-14-21(29)28(25)19-8-4-5-9-20(19)33-25/h1-13,22H,14-15H2,(H,27,30)/t22-,25+/m0/s1
InChIKeyGXQIMEWZWHCQCL-WIOPSUGQSA-N
XLogP4.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2625755) is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(Nc1ccc(F)cc1)[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is GXQIMEWZWHCQCL-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H19FN2O4S/c26-17-10-12-18(13-11-17)27-23(30)22(16-6-2-1-3-7-16)32-24(31)25-15-14-21(29)28(25)19-8-4-5-9-20(19)33-25/h1-13,22H,14-15H2,(H,27,30)/t22-,25+/m0/s1.
What are the key properties of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2625755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).