(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

C18H17FN2OS2 — CID 7465377

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2OS2/c1-11(13-7-9-14(19)10-8-13)20-17(22)12(2)23-18-21-15-5-3-4-6-16(15)24-18/h3-12H,1-2H3,(H,20,22)/t11-,12+/m1/s1
InChIKeyXGHYGNBIPFGRJI-NEPJUHHUSA-N
MW360.48 g/mol
LogP4.79
Rot. Bonds5

About (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 7465377) has the molecular formula C18H17FN2OS2 and a molecular weight of 360.48 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID7465377
Molecular FormulaC18H17FN2OS2
Molecular Weight360.48 g/mol
Exact Mass360.08
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2OS2/c1-11(13-7-9-14(19)10-8-13)20-17(22)12(2)23-18-21-15-5-3-4-6-16(15)24-18/h3-12H,1-2H3,(H,20,22)/t11-,12+/m1/s1
InChIKeyXGHYGNBIPFGRJI-NEPJUHHUSA-N
XLogP4.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145349
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-naphthalen-2-ylsulfanylpropanamide
CID 7402963
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
CID 97248805
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (CID 7465377) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is C[C@H](Sc1nc2ccccc2s1)C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is XGHYGNBIPFGRJI-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H17FN2OS2/c1-11(13-7-9-14(19)10-8-13)20-17(22)12(2)23-18-21-15-5-3-4-6-16(15)24-18/h3-12H,1-2H3,(H,20,22)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 360.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 7465377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).