tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid

C16H18F2N2O2S — CID 118865961

IUPACtert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@](C)(c2cccc(F)c2F)C=CS1
InChIInChI=1S/C16H18F2N2O2S/c1-15(2,3)20(14(21)22)13-19-16(4,8-9-23-13)10-6-5-7-11(17)12(10)18/h5-9H,1-4H3,(H,21,22)/t16-/m0/s1
InChIKeyZXXRNIKVTNNQIW-INIZCTEOSA-N
MW340.40 g/mol
LogP4.57
Rot. Bonds1

About tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid

tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid (PubChem CID 118865961) has the molecular formula C16H18F2N2O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid
PubChem CID118865961
Molecular FormulaC16H18F2N2O2S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nametert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@](C)(c2cccc(F)c2F)C=CS1
InChIInChI=1S/C16H18F2N2O2S/c1-15(2,3)20(14(21)22)13-19-16(4,8-9-23-13)10-6-5-7-11(17)12(10)18/h5-9H,1-4H3,(H,21,22)/t16-/m0/s1
InChIKeyZXXRNIKVTNNQIW-INIZCTEOSA-N
XLogP4.57
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid (CID 118865961) is tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@](C)(c2cccc(F)c2F)C=CS1.
What is the InChIKey of tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid?
The InChIKey is ZXXRNIKVTNNQIW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18F2N2O2S/c1-15(2,3)20(14(21)22)13-19-16(4,8-9-23-13)10-6-5-7-11(17)12(10)18/h5-9H,1-4H3,(H,21,22)/t16-/m0/s1.
What are the key properties of tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid?
tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid has a molecular weight of 340.40 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S)-4-(2,3-difluorophenyl)-4-methyl-1,3-thiazin-2-yl]carbamic acid is sourced from PubChem (CID 118865961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).