[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C21H17FN6O3S — CID 27270698

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESNc1nc(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H17FN6O3S/c22-12-5-7-13(8-6-12)24-20-26-16(25-19(23)27-20)11-31-18(30)21-10-9-17(29)28(21)14-3-1-2-4-15(14)32-21/h1-8H,9-11H2,(H3,23,24,25,26,27)/t21-/m0/s1
InChIKeyLAYKBAIYAFIFPD-NRFANRHFSA-N
MW452.47 g/mol
LogP3.01
Rot. Bonds5

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 27270698) has the molecular formula C21H17FN6O3S and a molecular weight of 452.47 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID27270698
Molecular FormulaC21H17FN6O3S
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESNc1nc(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H17FN6O3S/c22-12-5-7-13(8-6-12)24-20-26-16(25-19(23)27-20)11-31-18(30)21-10-9-17(29)28(21)14-3-1-2-4-15(14)32-21/h1-8H,9-11H2,(H3,23,24,25,26,27)/t21-/m0/s1
InChIKeyLAYKBAIYAFIFPD-NRFANRHFSA-N
XLogP3.01
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 27270698) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is Nc1nc(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is LAYKBAIYAFIFPD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17FN6O3S/c22-12-5-7-13(8-6-12)24-20-26-16(25-19(23)27-20)11-31-18(30)21-10-9-17(29)28(21)14-3-1-2-4-15(14)32-21/h1-8H,9-11H2,(H3,23,24,25,26,27)/t21-/m0/s1.
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 27270698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).