2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C17H16F3N3O4S — CID 155708713

IUPAC2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESC[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(N=O)c4s3)CC2)O1
InChIInChI=1S/C17H16F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyUZRNGELUIXIPIV-VIFPVBQESA-N
MW415.39 g/mol
LogP3.81
Rot. Bonds2

About 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one

2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 155708713) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID155708713
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESC[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(N=O)c4s3)CC2)O1
InChIInChI=1S/C17H16F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyUZRNGELUIXIPIV-VIFPVBQESA-N
XLogP3.81
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 155708713) is 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one is C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(N=O)c4s3)CC2)O1.
What is the InChIKey of 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is UZRNGELUIXIPIV-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 415.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 155708713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).