(4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one

C19H17F2NOS — CID 164673920

IUPAC(4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one
SMILESO=C(CC[C@@H](CC(F)F)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H17F2NOS/c20-18(21)12-14(10-11-16(23)13-6-2-1-3-7-13)19-22-15-8-4-5-9-17(15)24-19/h1-9,14,18H,10-12H2/t14-/m0/s1
InChIKeyQXUIBTNKHVKJQU-AWEZNQCLSA-N
MW345.41 g/mol
LogP5.70
Rot. Bonds7

About (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one

(4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one (PubChem CID 164673920) has the molecular formula C19H17F2NOS and a molecular weight of 345.41 g/mol. Its IUPAC name is (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one
PubChem CID164673920
Molecular FormulaC19H17F2NOS
Molecular Weight345.41 g/mol
Exact Mass345.10
IUPAC Name(4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one
SMILESO=C(CC[C@@H](CC(F)F)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H17F2NOS/c20-18(21)12-14(10-11-16(23)13-6-2-1-3-7-13)19-22-15-8-4-5-9-17(15)24-19/h1-9,14,18H,10-12H2/t14-/m0/s1
InChIKeyQXUIBTNKHVKJQU-AWEZNQCLSA-N
XLogP5.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-hydroxy-2-phenylacetamide
CID 87443913
2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone
CID 14900592
1,4-diphenyl-5-trimethylsilylpentan-1-one
CID 102209299
2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one
CID 3956183
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid
CID 101193863
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one?
The IUPAC name of (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one (CID 164673920) is (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one.
What is the SMILES notation for (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one?
The canonical SMILES for (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one is O=C(CC[C@@H](CC(F)F)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one?
The InChIKey is QXUIBTNKHVKJQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17F2NOS/c20-18(21)12-14(10-11-16(23)13-6-2-1-3-7-13)19-22-15-8-4-5-9-17(15)24-19/h1-9,14,18H,10-12H2/t14-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one?
(4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one has a molecular weight of 345.41 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one is sourced from PubChem (CID 164673920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).