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

C20H19F2N3O3S2 — CID 66562469

IUPAC(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(22)7-16(29-17)12-4-11(5-13(21)6-12)15-8-24-10-28-15/h4-8,10H,9H2,1-3H3,(H2,23,25)/t20-/m0/s1
InChIKeyDHQDSSRLQIQPHQ-FQEVSTJZSA-N
MW451.52 g/mol
LogP4.13
Rot. Bonds3

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

(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 66562469) has the molecular formula C20H19F2N3O3S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID66562469
Molecular FormulaC20H19F2N3O3S2
Molecular Weight451.52 g/mol
Exact Mass451.08
IUPAC Name(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(22)7-16(29-17)12-4-11(5-13(21)6-12)15-8-24-10-28-15/h4-8,10H,9H2,1-3H3,(H2,23,25)/t20-/m0/s1
InChIKeyDHQDSSRLQIQPHQ-FQEVSTJZSA-N
XLogP4.13
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 66562469) is (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is DHQDSSRLQIQPHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19F2N3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(22)7-16(29-17)12-4-11(5-13(21)6-12)15-8-24-10-28-15/h4-8,10H,9H2,1-3H3,(H2,23,25)/t20-/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 451.52 g/mol, XLogP of 4.13, 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-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 66562469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).