(3S)-3-[3-chloro-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

C20H19ClFN3O3S2 — CID 89095101

IUPAC(3S)-3-[3-chloro-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)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H19ClFN3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(21)7-16(29-17)12-4-11(5-13(22)6-12)15-8-24-10-28-15/h4-8,10H,9H2,1-3H3,(H2,23,25)/t20-/m0/s1
InChIKeyOMNZSVLJRZCPHO-FQEVSTJZSA-N
MW467.98 g/mol
LogP4.64
Rot. Bonds3

About (3S)-3-[3-chloro-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-chloro-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 89095101) has the molecular formula C20H19ClFN3O3S2 and a molecular weight of 467.98 g/mol. Its IUPAC name is (3S)-3-[3-chloro-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-chloro-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 CID89095101
Molecular FormulaC20H19ClFN3O3S2
Molecular Weight467.98 g/mol
Exact Mass467.05
IUPAC Name(3S)-3-[3-chloro-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)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H19ClFN3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(21)7-16(29-17)12-4-11(5-13(22)6-12)15-8-24-10-28-15/h4-8,10H,9H2,1-3H3,(H2,23,25)/t20-/m0/s1
InChIKeyOMNZSVLJRZCPHO-FQEVSTJZSA-N
XLogP4.64
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-chloro-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-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-chloro-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 89095101) is (3S)-3-[3-chloro-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-chloro-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-chloro-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)cc2Cl)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-chloro-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 OMNZSVLJRZCPHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(21)7-16(29-17)12-4-11(5-13(22)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-chloro-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-chloro-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 467.98 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-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 89095101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).