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

C19H17ClF3N3O2S2 — CID 90137872

IUPAC4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3ccc(C#N)c(C(F)(F)F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C19H17ClF3N3O2S2/c1-17(2)16(25)26-18(3,9-30(17,27)28)15-13(20)7-14(29-15)10-4-5-11(8-24)12(6-10)19(21,22)23/h4-7H,9H2,1-3H3,(H2,25,26)/t18-/m0/s1
InChIKeyVGUHVSQJHXISSP-SFHVURJKSA-N
MW475.95 g/mol
LogP4.74
Rot. Bonds2

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

4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90137872) has the molecular formula C19H17ClF3N3O2S2 and a molecular weight of 475.95 g/mol. Its IUPAC name is 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90137872
Molecular FormulaC19H17ClF3N3O2S2
Molecular Weight475.95 g/mol
Exact Mass475.04
IUPAC Name4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3ccc(C#N)c(C(F)(F)F)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C19H17ClF3N3O2S2/c1-17(2)16(25)26-18(3,9-30(17,27)28)15-13(20)7-14(29-15)10-4-5-11(8-24)12(6-10)19(21,22)23/h4-7H,9H2,1-3H3,(H2,25,26)/t18-/m0/s1
InChIKeyVGUHVSQJHXISSP-SFHVURJKSA-N
XLogP4.74
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90137872) is 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(N)=N[C@](C)(c2sc(-c3ccc(C#N)c(C(F)(F)F)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VGUHVSQJHXISSP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2S2/c1-17(2)16(25)26-18(3,9-30(17,27)28)15-13(20)7-14(29-15)10-4-5-11(8-24)12(6-10)19(21,22)23/h4-7H,9H2,1-3H3,(H2,25,26)/t18-/m0/s1.
What are the key properties of 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 475.95 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90137872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).