4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole

C13H12BrF2NOS — CID 107098522

IUPAC4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(COc2cc(Br)cc(F)c2F)cs1
InChIInChI=1S/C13H12BrF2NOS/c1-2-3-12-17-9(7-19-12)6-18-11-5-8(14)4-10(15)13(11)16/h4-5,7H,2-3,6H2,1H3
InChIKeyVBCKLSAETJTQLF-UHFFFAOYSA-N
MW348.21 g/mol
LogP4.72
Rot. Bonds5

About 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole

4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole (PubChem CID 107098522) has the molecular formula C13H12BrF2NOS and a molecular weight of 348.21 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole
PubChem CID107098522
Molecular FormulaC13H12BrF2NOS
Molecular Weight348.21 g/mol
Exact Mass346.98
IUPAC Name4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(COc2cc(Br)cc(F)c2F)cs1
InChIInChI=1S/C13H12BrF2NOS/c1-2-3-12-17-9(7-19-12)6-18-11-5-8(14)4-10(15)13(11)16/h4-5,7H,2-3,6H2,1H3
InChIKeyVBCKLSAETJTQLF-UHFFFAOYSA-N
XLogP4.72
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-methyl-1,3-thiazole
CID 107098783
5-[(5-bromo-2,3-difluorophenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 107098700
4-[(4-bromophenoxy)methyl]-2-propyl-1,3-thiazole
CID 60773438
4-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 107101923
N-[[3-fluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107687012
4-[(4-fluorophenoxy)methyl]-2-propyl-1,3-thiazole
CID 60773447
(1S)-1-[4-fluoro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 78935756
3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 79880833
N-[[4-[(5-bromo-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 114676838
[5-chloro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487303
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 107738309

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole?
The IUPAC name of 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole (CID 107098522) is 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole?
The canonical SMILES for 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole is CCCc1nc(COc2cc(Br)cc(F)c2F)cs1.
What is the InChIKey of 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole?
The InChIKey is VBCKLSAETJTQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NOS/c1-2-3-12-17-9(7-19-12)6-18-11-5-8(14)4-10(15)13(11)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole?
4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole has a molecular weight of 348.21 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 107098522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).