6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide

C19H10ClF4N5O2S — CID 86626625

IUPAC6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide
SMILESNc1nc(Cl)cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)nsc3c2)n1
InChIInChI=1S/C19H10ClF4N5O2S/c20-14-7-15(28-18(25)27-14)31-9-2-3-10-13(6-9)32-29-16(10)17(30)26-8-1-4-12(21)11(5-8)19(22,23)24/h1-7H,(H,26,30)(H2,25,27,28)
InChIKeyZFDVLUZVJJWYSV-UHFFFAOYSA-N
MW483.83 g/mol
LogP5.52
Rot. Bonds4

About 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide

6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 86626625) has the molecular formula C19H10ClF4N5O2S and a molecular weight of 483.83 g/mol. Its IUPAC name is 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound Name6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide
PubChem CID86626625
Molecular FormulaC19H10ClF4N5O2S
Molecular Weight483.83 g/mol
Exact Mass483.02
IUPAC Name6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide
SMILESNc1nc(Cl)cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)nsc3c2)n1
InChIInChI=1S/C19H10ClF4N5O2S/c20-14-7-15(28-18(25)27-14)31-9-2-3-10-13(6-9)32-29-16(10)17(30)26-8-1-4-12(21)11(5-8)19(22,23)24/h1-7H,(H,26,30)(H2,25,27,28)
InChIKeyZFDVLUZVJJWYSV-UHFFFAOYSA-N
XLogP5.52
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide (CID 86626625) is 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide is Nc1nc(Cl)cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)nsc3c2)n1.
What is the InChIKey of 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is ZFDVLUZVJJWYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N5O2S/c20-14-7-15(28-18(25)27-14)31-9-2-3-10-13(6-9)32-29-16(10)17(30)26-8-1-4-12(21)11(5-8)19(22,23)24/h1-7H,(H,26,30)(H2,25,27,28).
What are the key properties of 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?
6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 483.83 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-6-chloropyrimidin-4-yl)oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 86626625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).