2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole

C11H10BrF2NS — CID 141202351

IUPAC2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole
SMILESCC1=CSC(Br)N1Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H10BrF2NS/c1-7-6-16-11(12)15(7)5-8-2-3-9(13)10(14)4-8/h2-4,6,11H,5H2,1H3
InChIKeyNGUPBUNEDSZMKW-UHFFFAOYSA-N
MW306.18 g/mol
LogP4.05
Rot. Bonds2

About 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole

2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole (PubChem CID 141202351) has the molecular formula C11H10BrF2NS and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole
PubChem CID141202351
Molecular FormulaC11H10BrF2NS
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole
SMILESCC1=CSC(Br)N1Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H10BrF2NS/c1-7-6-16-11(12)15(7)5-8-2-3-9(13)10(14)4-8/h2-4,6,11H,5H2,1H3
InChIKeyNGUPBUNEDSZMKW-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole?
The IUPAC name of 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole (CID 141202351) is 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole.
What is the SMILES notation for 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole?
The canonical SMILES for 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole is CC1=CSC(Br)N1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole?
The InChIKey is NGUPBUNEDSZMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NS/c1-7-6-16-11(12)15(7)5-8-2-3-9(13)10(14)4-8/h2-4,6,11H,5H2,1H3.
What are the key properties of 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole?
2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole has a molecular weight of 306.18 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(3,4-difluorophenyl)methyl]-4-methyl-2H-1,3-thiazole is sourced from PubChem (CID 141202351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).