(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C17H12FNO3S — CID 16573724

IUPAC(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C1CCC2(C(=O)Oc3cccc(F)c3)Sc3ccccc3N12
InChIInChI=1S/C17H12FNO3S/c18-11-4-3-5-12(10-11)22-16(21)17-9-8-15(20)19(17)13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2
InChIKeyNFDUPQFRJMKPRT-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.36
Rot. Bonds2

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

(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 16573724) has the molecular formula C17H12FNO3S and a molecular weight of 329.35 g/mol. Its IUPAC name is (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID16573724
Molecular FormulaC17H12FNO3S
Molecular Weight329.35 g/mol
Exact Mass329.05
IUPAC Name(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C1CCC2(C(=O)Oc3cccc(F)c3)Sc3ccccc3N12
InChIInChI=1S/C17H12FNO3S/c18-11-4-3-5-12(10-11)22-16(21)17-9-8-15(20)19(17)13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2
InChIKeyNFDUPQFRJMKPRT-UHFFFAOYSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 16573724) is (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C1CCC2(C(=O)Oc3cccc(F)c3)Sc3ccccc3N12.
What is the InChIKey of (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is NFDUPQFRJMKPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3S/c18-11-4-3-5-12(10-11)22-16(21)17-9-8-15(20)19(17)13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2.
What are the key properties of (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 16573724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).