2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide

C19H20N2OS2 — CID 7756757

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@@H](C)NC(=O)CSc2nc3ccccc3s2)cc1C
InChIInChI=1S/C19H20N2OS2/c1-12-8-9-15(10-13(12)2)14(3)20-18(22)11-23-19-21-16-6-4-5-7-17(16)24-19/h4-10,14H,11H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyBBBSKSWINKQYSG-CQSZACIVSA-N
MW356.52 g/mol
LogP4.88
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide (PubChem CID 7756757) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
PubChem CID7756757
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@@H](C)NC(=O)CSc2nc3ccccc3s2)cc1C
InChIInChI=1S/C19H20N2OS2/c1-12-8-9-15(10-13(12)2)14(3)20-18(22)11-23-19-21-16-6-4-5-7-17(16)24-19/h4-10,14H,11H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyBBBSKSWINKQYSG-CQSZACIVSA-N
XLogP4.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898857
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-thiophen-2-ylethyl)acetamide
CID 16539608
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716293
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8803248
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
CID 3547444
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7755963
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526058
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 974241
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide (CID 7756757) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide is Cc1ccc([C@@H](C)NC(=O)CSc2nc3ccccc3s2)cc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is BBBSKSWINKQYSG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-12-8-9-15(10-13(12)2)14(3)20-18(22)11-23-19-21-16-6-4-5-7-17(16)24-19/h4-10,14H,11H2,1-3H3,(H,20,22)/t14-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 356.52 g/mol, XLogP of 4.88, 5 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-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 7756757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).