3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile

C21H20N4O2S2 — CID 89095386

IUPAC3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4cccc(C#N)c4)cc3s2)CS1(=O)=O
InChIInChI=1S/C21H20N4O2S2/c1-20(2)18(23)25-21(3,12-29(20,26)27)19-24-16-8-7-15(10-17(16)28-19)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,25)/t21-/m0/s1
InChIKeyIQVDMOASXJVKOQ-NRFANRHFSA-N
MW424.55 g/mol
LogP3.61
Rot. Bonds2

About 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile

3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile (PubChem CID 89095386) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile
PubChem CID89095386
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4cccc(C#N)c4)cc3s2)CS1(=O)=O
InChIInChI=1S/C21H20N4O2S2/c1-20(2)18(23)25-21(3,12-29(20,26)27)19-24-16-8-7-15(10-17(16)28-19)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,25)/t21-/m0/s1
InChIKeyIQVDMOASXJVKOQ-NRFANRHFSA-N
XLogP3.61
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile?
The IUPAC name of 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile (CID 89095386) is 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile?
The canonical SMILES for 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile is CC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4cccc(C#N)c4)cc3s2)CS1(=O)=O.
What is the InChIKey of 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile?
The InChIKey is IQVDMOASXJVKOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-20(2)18(23)25-21(3,12-29(20,26)27)19-24-16-8-7-15(10-17(16)28-19)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,25)/t21-/m0/s1.
What are the key properties of 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile?
3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile has a molecular weight of 424.55 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-1,3-benzothiazol-6-yl]benzonitrile is sourced from PubChem (CID 89095386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).