(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide

C16H13FN2OS2 — CID 7756911

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H13FN2OS2/c1-10(15(20)18-12-8-6-11(17)7-9-12)21-16-19-13-4-2-3-5-14(13)22-16/h2-10H,1H3,(H,18,20)/t10-/m0/s1
InChIKeyZKDIFKBATFEMFY-JTQLQIEISA-N
MW332.43 g/mol
LogP4.55
Rot. Bonds4

About (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide (PubChem CID 7756911) has the molecular formula C16H13FN2OS2 and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
PubChem CID7756911
Molecular FormulaC16H13FN2OS2
Molecular Weight332.43 g/mol
Exact Mass332.05
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H13FN2OS2/c1-10(15(20)18-12-8-6-11(17)7-9-12)21-16-19-13-4-2-3-5-14(13)22-16/h2-10H,1H3,(H,18,20)/t10-/m0/s1
InChIKeyZKDIFKBATFEMFY-JTQLQIEISA-N
XLogP4.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7465377
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22782706
1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea
CID 27522356
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093129
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756921
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide (CID 7756911) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide is C[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide?
The InChIKey is ZKDIFKBATFEMFY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13FN2OS2/c1-10(15(20)18-12-8-6-11(17)7-9-12)21-16-19-13-4-2-3-5-14(13)22-16/h2-10H,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide has a molecular weight of 332.43 g/mol, XLogP of 4.55, 4 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-(4-fluorophenyl)propanamide is sourced from PubChem (CID 7756911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).