(3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C19H18ClF3N4O2S — CID 135125173

IUPAC(3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](CF)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H18ClF3N4O2S/c1-18(2)17(24)27-19(9-21,10-30(18,28)29)12-5-11(3-4-13(12)22)6-14(23)15-7-26-16(20)8-25-15/h3-8H,9-10H2,1-2H3,(H2,24,27)/b14-6-/t19-/m0/s1
InChIKeyFCUVGJUTFWKTDD-COXIKBTRSA-N
MW458.89 g/mol
LogP3.47
Rot. Bonds4

About (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135125173) has the molecular formula C19H18ClF3N4O2S and a molecular weight of 458.89 g/mol. Its IUPAC name is (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135125173
Molecular FormulaC19H18ClF3N4O2S
Molecular Weight458.89 g/mol
Exact Mass458.08
IUPAC Name(3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](CF)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H18ClF3N4O2S/c1-18(2)17(24)27-19(9-21,10-30(18,28)29)12-5-11(3-4-13(12)22)6-14(23)15-7-26-16(20)8-25-15/h3-8H,9-10H2,1-2H3,(H2,24,27)/b14-6-/t19-/m0/s1
InChIKeyFCUVGJUTFWKTDD-COXIKBTRSA-N
XLogP3.47
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-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-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125173) is (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](CF)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is FCUVGJUTFWKTDD-COXIKBTRSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2S/c1-18(2)17(24)27-19(9-21,10-30(18,28)29)12-5-11(3-4-13(12)22)6-14(23)15-7-26-16(20)8-25-15/h3-8H,9-10H2,1-2H3,(H2,24,27)/b14-6-/t19-/m0/s1.
What are the key properties of (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 458.89 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135125173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).