8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid

C23H20ClF6N5O5S — CID 127047249

IUPAC8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2CS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O3S.C2HF3O2/c1-29-16-3-2-12(8-13(16)11-34(29,32)33)14-9-26-10-15(22)17(14)30-6-4-20(5-7-30)18(21(23,24)25)27-28-19(20)31;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11H2,1H3,(H,28,31);(H,6,7)
InChIKeyIMXWGPNNTPUJBM-UHFFFAOYSA-N
MW627.95 g/mol
LogP3.95
Rot. Bonds2

About 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid

8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127047249) has the molecular formula C23H20ClF6N5O5S and a molecular weight of 627.95 g/mol. Its IUPAC name is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid
PubChem CID127047249
Molecular FormulaC23H20ClF6N5O5S
Molecular Weight627.95 g/mol
Exact Mass627.08
IUPAC Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2CS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O3S.C2HF3O2/c1-29-16-3-2-12(8-13(16)11-34(29,32)33)14-9-26-10-15(22)17(14)30-6-4-20(5-7-30)18(21(23,24)25)27-28-19(20)31;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11H2,1H3,(H,28,31);(H,6,7)
InChIKeyIMXWGPNNTPUJBM-UHFFFAOYSA-N
XLogP3.95
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.95
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid (CID 127047249) is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid is CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2CS1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is IMXWGPNNTPUJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3S.C2HF3O2/c1-29-16-3-2-12(8-13(16)11-34(29,32)33)14-9-26-10-15(22)17(14)30-6-4-20(5-7-30)18(21(23,24)25)27-28-19(20)31;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11H2,1H3,(H,28,31);(H,6,7).
What are the key properties of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid?
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 627.95 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127047249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).