(3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C20H19F2N3O2S — CID 131953977

IUPAC(3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@@](C)(c2nc(C#Cc3ccc(F)cc3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N3O2S/c1-19(2)18(23)25-20(3,12-28(19,26)27)17-16(22)11-10-15(24-17)9-6-13-4-7-14(21)8-5-13/h4-5,7-8,10-11H,12H2,1-3H3,(H2,23,25)/t20-/m1/s1
InChIKeySECNHBCABZATFC-HXUWFJFHSA-N
MW403.45 g/mol
LogP2.54
Rot. Bonds1

About (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 131953977) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID131953977
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name(3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@@](C)(c2nc(C#Cc3ccc(F)cc3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N3O2S/c1-19(2)18(23)25-20(3,12-28(19,26)27)17-16(22)11-10-15(24-17)9-6-13-4-7-14(21)8-5-13/h4-5,7-8,10-11H,12H2,1-3H3,(H2,23,25)/t20-/m1/s1
InChIKeySECNHBCABZATFC-HXUWFJFHSA-N
XLogP2.54
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 131953977) is (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@@](C)(c2nc(C#Cc3ccc(F)cc3)ccc2F)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is SECNHBCABZATFC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-19(2)18(23)25-20(3,12-28(19,26)27)17-16(22)11-10-15(24-17)9-6-13-4-7-14(21)8-5-13/h4-5,7-8,10-11H,12H2,1-3H3,(H2,23,25)/t20-/m1/s1.
What are the key properties of (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 403.45 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-6-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 131953977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).