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

C13H11F3N2O2S — CID 42939249

IUPAC1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)NCC(F)(F)F)Sc3ccccc3N12
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)7-17-11(20)12-6-5-10(19)18(12)8-3-1-2-4-9(8)21-12/h1-4H,5-7H2,(H,17,20)
InChIKeyCXIAJMQXWBXBMG-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.29
Rot. Bonds2

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

1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 42939249) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID42939249
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)NCC(F)(F)F)Sc3ccccc3N12
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)7-17-11(20)12-6-5-10(19)18(12)8-3-1-2-4-9(8)21-12/h1-4H,5-7H2,(H,17,20)
InChIKeyCXIAJMQXWBXBMG-UHFFFAOYSA-N
XLogP2.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 42939249) is 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is O=C1CCC2(C(=O)NCC(F)(F)F)Sc3ccccc3N12.
What is the InChIKey of 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is CXIAJMQXWBXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)7-17-11(20)12-6-5-10(19)18(12)8-3-1-2-4-9(8)21-12/h1-4H,5-7H2,(H,17,20).
What are the key properties of 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 316.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 42939249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).