N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C19H17FN2O3S — CID 55675350

IUPACN-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)NCCOc3cccc(F)c3)Sc3ccccc3N12
InChIInChI=1S/C19H17FN2O3S/c20-13-4-3-5-14(12-13)25-11-10-21-18(24)19-9-8-17(23)22(19)15-6-1-2-7-16(15)26-19/h1-7,12H,8-11H2,(H,21,24)
InChIKeyBNRDEBVZUWLGFR-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 55675350) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID55675350
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC NameN-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)NCCOc3cccc(F)c3)Sc3ccccc3N12
InChIInChI=1S/C19H17FN2O3S/c20-13-4-3-5-14(12-13)25-11-10-21-18(24)19-9-8-17(23)22(19)15-6-1-2-7-16(15)26-19/h1-7,12H,8-11H2,(H,21,24)
InChIKeyBNRDEBVZUWLGFR-UHFFFAOYSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 55675350) is N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is O=C1CCC2(C(=O)NCCOc3cccc(F)c3)Sc3ccccc3N12.
What is the InChIKey of N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is BNRDEBVZUWLGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c20-13-4-3-5-14(12-13)25-11-10-21-18(24)19-9-8-17(23)22(19)15-6-1-2-7-16(15)26-19/h1-7,12H,8-11H2,(H,21,24).
What are the key properties of N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 55675350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).