5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine

C13H14FN5OS — CID 59154916

IUPAC5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine
SMILESCO[C@H](c1ccc(-c2cnc(N)s2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H14FN5OS/c1-20-12(10(6-14)18-19-16)9-4-2-8(3-5-9)11-7-17-13(15)21-11/h2-5,7,10,12H,6H2,1H3,(H2,15,17)/t10-,12-/m1/s1
InChIKeyZIIAOVCIHOPFKA-ZYHUDNBSSA-N
MW307.35 g/mol
LogP3.73
Rot. Bonds6

About 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine

5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine (PubChem CID 59154916) has the molecular formula C13H14FN5OS and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine
PubChem CID59154916
Molecular FormulaC13H14FN5OS
Molecular Weight307.35 g/mol
Exact Mass307.09
IUPAC Name5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine
SMILESCO[C@H](c1ccc(-c2cnc(N)s2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H14FN5OS/c1-20-12(10(6-14)18-19-16)9-4-2-8(3-5-9)11-7-17-13(15)21-11/h2-5,7,10,12H,6H2,1H3,(H2,15,17)/t10-,12-/m1/s1
InChIKeyZIIAOVCIHOPFKA-ZYHUDNBSSA-N
XLogP3.73
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine (CID 59154916) is 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine is CO[C@H](c1ccc(-c2cnc(N)s2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine?
The InChIKey is ZIIAOVCIHOPFKA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H14FN5OS/c1-20-12(10(6-14)18-19-16)9-4-2-8(3-5-9)11-7-17-13(15)21-11/h2-5,7,10,12H,6H2,1H3,(H2,15,17)/t10-,12-/m1/s1.
What are the key properties of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine?
5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine has a molecular weight of 307.35 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59154916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).