1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one

C16H11F2NOS — CID 115787180

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
SMILESO=C(Cc1nc2ccccc2s1)Cc1c(F)cccc1F
InChIInChI=1S/C16H11F2NOS/c17-12-4-3-5-13(18)11(12)8-10(20)9-16-19-14-6-1-2-7-15(14)21-16/h1-7H,8-9H2
InChIKeyCILYMXNRLPUDPW-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.93
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one

1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one (PubChem CID 115787180) has the molecular formula C16H11F2NOS and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
PubChem CID115787180
Molecular FormulaC16H11F2NOS
Molecular Weight303.33 g/mol
Exact Mass303.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
SMILESO=C(Cc1nc2ccccc2s1)Cc1c(F)cccc1F
InChIInChI=1S/C16H11F2NOS/c17-12-4-3-5-13(18)11(12)8-10(20)9-16-19-14-6-1-2-7-15(14)21-16/h1-7H,8-9H2
InChIKeyCILYMXNRLPUDPW-UHFFFAOYSA-N
XLogP3.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
2-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 43118449
1-(1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79818598
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236
potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
CID 58580432
3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid
CID 159570268
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
CID 116576947
7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
CID 116574888

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one (CID 115787180) is 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one is O=C(Cc1nc2ccccc2s1)Cc1c(F)cccc1F.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one?
The InChIKey is CILYMXNRLPUDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NOS/c17-12-4-3-5-13(18)11(12)8-10(20)9-16-19-14-6-1-2-7-15(14)21-16/h1-7H,8-9H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one?
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one has a molecular weight of 303.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one is sourced from PubChem (CID 115787180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).