(5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C22H19FN4O3S2 — CID 74222183

IUPAC(5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5ncco5)cc4)cccc3c2F)CS1(=O)=O
InChIInChI=1S/C22H19FN4O3S2/c1-22(12-32(28,29)27(2)21(24)26-22)19-17(23)16-5-3-4-15(18(16)31-19)13-6-8-14(9-7-13)20-25-10-11-30-20/h3-11H,12H2,1-2H3,(H2,24,26)/t22-/m0/s1
InChIKeyLJNWYEBRTQYBML-QFIPXVFZSA-N
MW470.55 g/mol
LogP4.17
Rot. Bonds3

About (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222183) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222183
Molecular FormulaC22H19FN4O3S2
Molecular Weight470.55 g/mol
Exact Mass470.09
IUPAC Name(5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5ncco5)cc4)cccc3c2F)CS1(=O)=O
InChIInChI=1S/C22H19FN4O3S2/c1-22(12-32(28,29)27(2)21(24)26-22)19-17(23)16-5-3-4-15(18(16)31-19)13-6-8-14(9-7-13)20-25-10-11-30-20/h3-11H,12H2,1-2H3,(H2,24,26)/t22-/m0/s1
InChIKeyLJNWYEBRTQYBML-QFIPXVFZSA-N
XLogP4.17
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222183) is (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5ncco5)cc4)cccc3c2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is LJNWYEBRTQYBML-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-22(12-32(28,29)27(2)21(24)26-22)19-17(23)16-5-3-4-15(18(16)31-19)13-6-8-14(9-7-13)20-25-10-11-30-20/h3-11H,12H2,1-2H3,(H2,24,26)/t22-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 470.55 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-7-[4-(1,3-oxazol-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).