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

C13H13FN4OS — CID 59154982

IUPAC5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole
SMILESCO[C@H](c1ccc(-c2cncs2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H13FN4OS/c1-19-13(11(6-14)17-18-15)10-4-2-9(3-5-10)12-7-16-8-20-12/h2-5,7-8,11,13H,6H2,1H3/t11-,13-/m1/s1
InChIKeyPSGASRXZGXVQDW-DGCLKSJQSA-N
MW292.34 g/mol
LogP4.15
Rot. Bonds6

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

5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole (PubChem CID 59154982) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole
PubChem CID59154982
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole
SMILESCO[C@H](c1ccc(-c2cncs2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H13FN4OS/c1-19-13(11(6-14)17-18-15)10-4-2-9(3-5-10)12-7-16-8-20-12/h2-5,7-8,11,13H,6H2,1H3/t11-,13-/m1/s1
InChIKeyPSGASRXZGXVQDW-DGCLKSJQSA-N
XLogP4.15
TPSA70.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 58631204
CID 58631204
CID 59154916
CID 59154916
CID 59155070
CID 59155070
CID 69632458
CID 69632458
CID 80477394
CID 80477394
CID 89243577
CID 89243577
CID 134395495
CID 134395495
CID 134395496
CID 134395496
CID 134395653
CID 134395653
CID 134395697
CID 134395697
CID 142457111
CID 142457111
CID 142457119
CID 142457119

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole?
The IUPAC name of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole (CID 59154982) is 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole?
The canonical SMILES for 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole is CO[C@H](c1ccc(-c2cncs2)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-thiazole?
The InChIKey is PSGASRXZGXVQDW-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-19-13(11(6-14)17-18-15)10-4-2-9(3-5-10)12-7-16-8-20-12/h2-5,7-8,11,13H,6H2,1H3/t11-,13-/m1/s1.
What are the key properties of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole?
5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,3-thiazole has a molecular weight of 292.34 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-thiazole is sourced from PubChem (CID 59154982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).