3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide

C17H15FN2OS2 — CID 9077691

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
SMILESCc1ccc(F)cc1NC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C17H15FN2OS2/c1-11-6-7-12(18)10-14(11)19-16(21)8-9-22-17-20-13-4-2-3-5-15(13)23-17/h2-7,10H,8-9H2,1H3,(H,19,21)
InChIKeyDUCKVNOEZTVKCK-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.86
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide (PubChem CID 9077691) has the molecular formula C17H15FN2OS2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
PubChem CID9077691
Molecular FormulaC17H15FN2OS2
Molecular Weight346.45 g/mol
Exact Mass346.06
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
SMILESCc1ccc(F)cc1NC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C17H15FN2OS2/c1-11-6-7-12(18)10-14(11)19-16(21)8-9-22-17-20-13-4-2-3-5-15(13)23-17/h2-7,10H,8-9H2,1H3,(H,19,21)
InChIKeyDUCKVNOEZTVKCK-UHFFFAOYSA-N
XLogP4.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(difluoromethoxy)-5-fluorophenyl]acetamide
CID 75380324
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4224169
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500311
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
CID 3117821
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2535547
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228
[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
CID 23853901
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 55731593

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide (CID 9077691) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide is Cc1ccc(F)cc1NC(=O)CCSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide?
The InChIKey is DUCKVNOEZTVKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS2/c1-11-6-7-12(18)10-14(11)19-16(21)8-9-22-17-20-13-4-2-3-5-15(13)23-17/h2-7,10H,8-9H2,1H3,(H,19,21).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide has a molecular weight of 346.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide is sourced from PubChem (CID 9077691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).