(1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol

C15H21F2N3OS — CID 118884740

IUPAC(1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol
SMILESC[C@H](O)[C@@]1(C)SC(N)=N[C@](C)(c2cc(N)cc(F)c2F)[C@@H]1C
InChIInChI=1S/C15H21F2N3OS/c1-7-14(3,10-5-9(18)6-11(16)12(10)17)20-13(19)22-15(7,4)8(2)21/h5-8,21H,18H2,1-4H3,(H2,19,20)/t7-,8-,14-,15-/m0/s1
InChIKeyLTZFBGUORJPNJN-XKEOVWDISA-N
MW329.42 g/mol
LogP2.60
Rot. Bonds2

About (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol

(1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol (PubChem CID 118884740) has the molecular formula C15H21F2N3OS and a molecular weight of 329.42 g/mol. Its IUPAC name is (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol
PubChem CID118884740
Molecular FormulaC15H21F2N3OS
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol
SMILESC[C@H](O)[C@@]1(C)SC(N)=N[C@](C)(c2cc(N)cc(F)c2F)[C@@H]1C
InChIInChI=1S/C15H21F2N3OS/c1-7-14(3,10-5-9(18)6-11(16)12(10)17)20-13(19)22-15(7,4)8(2)21/h5-8,21H,18H2,1-4H3,(H2,19,20)/t7-,8-,14-,15-/m0/s1
InChIKeyLTZFBGUORJPNJN-XKEOVWDISA-N
XLogP2.60
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol?
The IUPAC name of (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol (CID 118884740) is (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol.
What is the SMILES notation for (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol?
The canonical SMILES for (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol is C[C@H](O)[C@@]1(C)SC(N)=N[C@](C)(c2cc(N)cc(F)c2F)[C@@H]1C.
What is the InChIKey of (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol?
The InChIKey is LTZFBGUORJPNJN-XKEOVWDISA-N. The full InChI is InChI=1S/C15H21F2N3OS/c1-7-14(3,10-5-9(18)6-11(16)12(10)17)20-13(19)22-15(7,4)8(2)21/h5-8,21H,18H2,1-4H3,(H2,19,20)/t7-,8-,14-,15-/m0/s1.
What are the key properties of (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol?
(1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol has a molecular weight of 329.42 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol is sourced from PubChem (CID 118884740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).