(3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

C20H21FN4O2S2 — CID 159172359

IUPAC(3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cccc(-c4nnco4)c3)cc2F)N=C(N)C1(C)C
InChIInChI=1S/C20H21FN4O2S2/c1-19(2)18(22)24-20(3,10-29(19,4)26)16-14(21)9-15(28-16)12-6-5-7-13(8-12)17-25-23-11-27-17/h5-9,11H,4,10H2,1-3H3,(H2,22,24)/t20-,29?/m0/s1
InChIKeyDSSVEFCBRWLHSC-OORIHMLWSA-N
MW432.55 g/mol
LogP3.69
Rot. Bonds3

About (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 159172359) has the molecular formula C20H21FN4O2S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID159172359
Molecular FormulaC20H21FN4O2S2
Molecular Weight432.55 g/mol
Exact Mass432.11
IUPAC Name(3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cccc(-c4nnco4)c3)cc2F)N=C(N)C1(C)C
InChIInChI=1S/C20H21FN4O2S2/c1-19(2)18(22)24-20(3,10-29(19,4)26)16-14(21)9-15(28-16)12-6-5-7-13(8-12)17-25-23-11-27-17/h5-9,11H,4,10H2,1-3H3,(H2,22,24)/t20-,29?/m0/s1
InChIKeyDSSVEFCBRWLHSC-OORIHMLWSA-N
XLogP3.69
TPSA94.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (CID 159172359) is (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cccc(-c4nnco4)c3)cc2F)N=C(N)C1(C)C.
What is the InChIKey of (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is DSSVEFCBRWLHSC-OORIHMLWSA-N. The full InChI is InChI=1S/C20H21FN4O2S2/c1-19(2)18(22)24-20(3,10-29(19,4)26)16-14(21)9-15(28-16)12-6-5-7-13(8-12)17-25-23-11-27-17/h5-9,11H,4,10H2,1-3H3,(H2,22,24)/t20-,29?/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 432.55 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 159172359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).