[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid

C12H9F3N2O2S — CID 118871904

IUPAC[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid
SMILESO=C(O)NC1=NC(CF)(c2cccc(F)c2F)C=CS1
InChIInChI=1S/C12H9F3N2O2S/c13-6-12(7-2-1-3-8(14)9(7)15)4-5-20-10(17-12)16-11(18)19/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyPDCVFVNOTZCIDM-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.01
Rot. Bonds2

About [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid

[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid (PubChem CID 118871904) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid
PubChem CID118871904
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid
SMILESO=C(O)NC1=NC(CF)(c2cccc(F)c2F)C=CS1
InChIInChI=1S/C12H9F3N2O2S/c13-6-12(7-2-1-3-8(14)9(7)15)4-5-20-10(17-12)16-11(18)19/h1-5H,6H2,(H,16,17)(H,18,19)
InChIKeyPDCVFVNOTZCIDM-UHFFFAOYSA-N
XLogP3.01
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid?
The IUPAC name of [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid (CID 118871904) is [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid.
What is the SMILES notation for [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid?
The canonical SMILES for [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid is O=C(O)NC1=NC(CF)(c2cccc(F)c2F)C=CS1.
What is the InChIKey of [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid?
The InChIKey is PDCVFVNOTZCIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-6-12(7-2-1-3-8(14)9(7)15)4-5-20-10(17-12)16-11(18)19/h1-5H,6H2,(H,16,17)(H,18,19).
What are the key properties of [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid?
[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid has a molecular weight of 302.28 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid is sourced from PubChem (CID 118871904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).