(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol

C13H16FN3OS — CID 58377045

IUPAC(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol
SMILESC[C@@]1(c2cc(N)ccc2F)C/C(=C/CO)SC(N)=N1
InChIInChI=1S/C13H16FN3OS/c1-13(10-6-8(15)2-3-11(10)14)7-9(4-5-18)19-12(16)17-13/h2-4,6,18H,5,7,15H2,1H3,(H2,16,17)/b9-4-/t13-/m0/s1
InChIKeyRPAZBWDYGWAKFK-PRUHKGEBSA-N
MW281.36 g/mol
LogP1.95
Rot. Bonds2

About (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol

(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol (PubChem CID 58377045) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol.

Molecular Properties

Compound Name(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol
PubChem CID58377045
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol
SMILESC[C@@]1(c2cc(N)ccc2F)C/C(=C/CO)SC(N)=N1
InChIInChI=1S/C13H16FN3OS/c1-13(10-6-8(15)2-3-11(10)14)7-9(4-5-18)19-12(16)17-13/h2-4,6,18H,5,7,15H2,1H3,(H2,16,17)/b9-4-/t13-/m0/s1
InChIKeyRPAZBWDYGWAKFK-PRUHKGEBSA-N
XLogP1.95
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.95
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 (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol?
The IUPAC name of (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol (CID 58377045) is (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol.
What is the SMILES notation for (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol?
The canonical SMILES for (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol is C[C@@]1(c2cc(N)ccc2F)C/C(=C/CO)SC(N)=N1.
What is the InChIKey of (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol?
The InChIKey is RPAZBWDYGWAKFK-PRUHKGEBSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-13(10-6-8(15)2-3-11(10)14)7-9(4-5-18)19-12(16)17-13/h2-4,6,18H,5,7,15H2,1H3,(H2,16,17)/b9-4-/t13-/m0/s1.
What are the key properties of (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol?
(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol has a molecular weight of 281.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol is sourced from PubChem (CID 58377045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).