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

C16H13FN2OS2 — CID 2621017

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H13FN2OS2/c1-10(15(20)18-12-7-3-2-6-11(12)17)21-16-19-13-8-4-5-9-14(13)22-16/h2-10H,1H3,(H,18,20)/t10-/m0/s1
InChIKeyGMHRKZWLDDCKKF-JTQLQIEISA-N
MW332.43 g/mol
LogP4.55
Rot. Bonds4

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

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide (PubChem CID 2621017) 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-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
PubChem CID2621017
Molecular FormulaC16H13FN2OS2
Molecular Weight332.43 g/mol
Exact Mass332.05
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H13FN2OS2/c1-10(15(20)18-12-7-3-2-6-11(12)17)21-16-19-13-8-4-5-9-14(13)22-16/h2-10H,1H3,(H,18,20)/t10-/m0/s1
InChIKeyGMHRKZWLDDCKKF-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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
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
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7465377
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756921
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide (CID 2621017) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide is C[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccccc1F.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide?
The InChIKey is GMHRKZWLDDCKKF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13FN2OS2/c1-10(15(20)18-12-7-3-2-6-11(12)17)21-16-19-13-8-4-5-9-14(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-(2-fluorophenyl)propanamide?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-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-(2-fluorophenyl)propanamide is sourced from PubChem (CID 2621017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).