[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C21H17F3N2O4S — CID 17486430

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O4S/c1-12(18(28)25-14-8-6-13(7-9-14)21(22,23)24)30-19(29)20-11-10-17(27)26(20)15-4-2-3-5-16(15)31-20/h2-9,12H,10-11H2,1H3,(H,25,28)
InChIKeyVLVOSHAJUUBBDT-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.20
Rot. Bonds4

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 17486430) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID17486430
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O4S/c1-12(18(28)25-14-8-6-13(7-9-14)21(22,23)24)30-19(29)20-11-10-17(27)26(20)15-4-2-3-5-16(15)31-20/h2-9,12H,10-11H2,1H3,(H,25,28)
InChIKeyVLVOSHAJUUBBDT-UHFFFAOYSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 17486430) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is VLVOSHAJUUBBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-12(18(28)25-14-8-6-13(7-9-14)21(22,23)24)30-19(29)20-11-10-17(27)26(20)15-4-2-3-5-16(15)31-20/h2-9,12H,10-11H2,1H3,(H,25,28).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 17486430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).