1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol

C12H10BrF2NOS — CID 107539672

IUPAC1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
SMILESCc1nc(-c2ccc(F)c(F)c2Br)sc1C(C)O
InChIInChI=1S/C12H10BrF2NOS/c1-5-11(6(2)17)18-12(16-5)7-3-4-8(14)10(15)9(7)13/h3-4,6,17H,1-2H3
InChIKeyBVYPCICUAVZWRA-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.21
Rot. Bonds2

About 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol

1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol (PubChem CID 107539672) has the molecular formula C12H10BrF2NOS and a molecular weight of 334.19 g/mol. Its IUPAC name is 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
PubChem CID107539672
Molecular FormulaC12H10BrF2NOS
Molecular Weight334.19 g/mol
Exact Mass332.96
IUPAC Name1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
SMILESCc1nc(-c2ccc(F)c(F)c2Br)sc1C(C)O
InChIInChI=1S/C12H10BrF2NOS/c1-5-11(6(2)17)18-12(16-5)7-3-4-8(14)10(15)9(7)13/h3-4,6,17H,1-2H3
InChIKeyBVYPCICUAVZWRA-UHFFFAOYSA-N
XLogP4.21
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol (CID 107539672) is 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol is Cc1nc(-c2ccc(F)c(F)c2Br)sc1C(C)O.
What is the InChIKey of 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol?
The InChIKey is BVYPCICUAVZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NOS/c1-5-11(6(2)17)18-12(16-5)7-3-4-8(14)10(15)9(7)13/h3-4,6,17H,1-2H3.
What are the key properties of 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol?
1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol has a molecular weight of 334.19 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 107539672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).