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

C18H18N2OS2 — CID 46620299

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C18H18N2OS2/c1-11-8-9-14(12(2)10-11)19-17(21)13(3)22-18-20-15-6-4-5-7-16(15)23-18/h4-10,13H,1-3H3,(H,19,21)
InChIKeyUMAPUTAZIDHTRJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP5.03
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide (PubChem CID 46620299) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
PubChem CID46620299
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C18H18N2OS2/c1-11-8-9-14(12(2)10-11)19-17(21)13(3)22-18-20-15-6-4-5-7-16(15)23-18/h4-10,13H,1-3H3,(H,19,21)
InChIKeyUMAPUTAZIDHTRJ-UHFFFAOYSA-N
XLogP5.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(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
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684
(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-(4-chlorophenyl)propanamide
CID 7865333
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2R)-N-(2,4-dimethylphenyl)-2-phenylsulfanylpropanamide
CID 846798
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610269
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide (CID 46620299) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is UMAPUTAZIDHTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-11-8-9-14(12(2)10-11)19-17(21)13(3)22-18-20-15-6-4-5-7-16(15)23-18/h4-10,13H,1-3H3,(H,19,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 342.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 46620299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).