(3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C18H19ClF2N4O2S — CID 66562148

IUPAC(3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2nc(Nc3cccc(Cl)c3F)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H19ClF2N4O2S/c1-17(2)16(22)25-18(3,9-28(17,26)27)15-11(20)7-8-13(24-15)23-12-6-4-5-10(19)14(12)21/h4-8H,9H2,1-3H3,(H2,22,25)(H,23,24)/t18-/m0/s1
InChIKeyZKWCJXOVBHYDOX-SFHVURJKSA-N
MW428.89 g/mol
LogP3.54
Rot. Bonds3

About (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 66562148) has the molecular formula C18H19ClF2N4O2S and a molecular weight of 428.89 g/mol. Its IUPAC name is (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID66562148
Molecular FormulaC18H19ClF2N4O2S
Molecular Weight428.89 g/mol
Exact Mass428.09
IUPAC Name(3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2nc(Nc3cccc(Cl)c3F)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H19ClF2N4O2S/c1-17(2)16(22)25-18(3,9-28(17,26)27)15-11(20)7-8-13(24-15)23-12-6-4-5-10(19)14(12)21/h4-8H,9H2,1-3H3,(H2,22,25)(H,23,24)/t18-/m0/s1
InChIKeyZKWCJXOVBHYDOX-SFHVURJKSA-N
XLogP3.54
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 66562148) is (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2nc(Nc3cccc(Cl)c3F)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is ZKWCJXOVBHYDOX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19ClF2N4O2S/c1-17(2)16(22)25-18(3,9-28(17,26)27)15-11(20)7-8-13(24-15)23-12-6-4-5-10(19)14(12)21/h4-8H,9H2,1-3H3,(H2,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 428.89 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-(3-chloro-2-fluoroanilino)-3-fluoro-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 66562148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).