2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol

C15H20F3N3OS — CID 130435179

IUPAC2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol
SMILESCC(C)(O)[C@]1(C)SC(N)=N[C@](C)(c2cc(N)ccc2F)C1(F)F
InChIInChI=1S/C15H20F3N3OS/c1-12(2,22)14(4)15(17,18)13(3,21-11(20)23-14)9-7-8(19)5-6-10(9)16/h5-7,22H,19H2,1-4H3,(H2,20,21)/t13-,14+/m1/s1
InChIKeyDOLYWTOVPKHIDC-KGLIPLIRSA-N
MW347.41 g/mol
LogP2.85
Rot. Bonds2

About 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol

2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol (PubChem CID 130435179) has the molecular formula C15H20F3N3OS and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol
PubChem CID130435179
Molecular FormulaC15H20F3N3OS
Molecular Weight347.41 g/mol
Exact Mass347.13
IUPAC Name2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol
SMILESCC(C)(O)[C@]1(C)SC(N)=N[C@](C)(c2cc(N)ccc2F)C1(F)F
InChIInChI=1S/C15H20F3N3OS/c1-12(2,22)14(4)15(17,18)13(3,21-11(20)23-14)9-7-8(19)5-6-10(9)16/h5-7,22H,19H2,1-4H3,(H2,20,21)/t13-,14+/m1/s1
InChIKeyDOLYWTOVPKHIDC-KGLIPLIRSA-N
XLogP2.85
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.85
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 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol?
The IUPAC name of 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol (CID 130435179) is 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol.
What is the SMILES notation for 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol?
The canonical SMILES for 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol is CC(C)(O)[C@]1(C)SC(N)=N[C@](C)(c2cc(N)ccc2F)C1(F)F.
What is the InChIKey of 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol?
The InChIKey is DOLYWTOVPKHIDC-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20F3N3OS/c1-12(2,22)14(4)15(17,18)13(3,21-11(20)23-14)9-7-8(19)5-6-10(9)16/h5-7,22H,19H2,1-4H3,(H2,20,21)/t13-,14+/m1/s1.
What are the key properties of 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol?
2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol has a molecular weight of 347.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2-amino-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-1,3-thiazin-6-yl]propan-2-ol is sourced from PubChem (CID 130435179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).