3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide

C13H14F2N2O2S — CID 103770425

IUPAC3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
SMILESO=C(CCc1nc2ccccc2s1)NCC(O)C(F)F
InChIInChI=1S/C13H14F2N2O2S/c14-13(15)9(18)7-16-11(19)5-6-12-17-8-3-1-2-4-10(8)20-12/h1-4,9,13,18H,5-7H2,(H,16,19)
InChIKeyYDCFDSBUCCJLSA-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.97
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide

3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide (PubChem CID 103770425) has the molecular formula C13H14F2N2O2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
PubChem CID103770425
Molecular FormulaC13H14F2N2O2S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
SMILESO=C(CCc1nc2ccccc2s1)NCC(O)C(F)F
InChIInChI=1S/C13H14F2N2O2S/c14-13(15)9(18)7-16-11(19)5-6-12-17-8-3-1-2-4-10(8)20-12/h1-4,9,13,18H,5-7H2,(H,16,19)
InChIKeyYDCFDSBUCCJLSA-UHFFFAOYSA-N
XLogP1.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
3-(1,3-benzothiazol-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 60654358
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115699694
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide
CID 95167825
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide (CID 103770425) is 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide is O=C(CCc1nc2ccccc2s1)NCC(O)C(F)F.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide?
The InChIKey is YDCFDSBUCCJLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2S/c14-13(15)9(18)7-16-11(19)5-6-12-17-8-3-1-2-4-10(8)20-12/h1-4,9,13,18H,5-7H2,(H,16,19).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide?
3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide has a molecular weight of 300.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide is sourced from PubChem (CID 103770425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).