[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium

C19H22N3OS2+ — CID 7865362

IUPAC[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)CSc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H21N3OS2/c1-22(2)16(14-8-4-3-5-9-14)12-20-18(23)13-24-19-21-15-10-6-7-11-17(15)25-19/h3-11,16H,12-13H2,1-2H3,(H,20,23)/p+1/t16-/m1/s1
InChIKeyRHXQNWVCYNXLAM-MRXNPFEDSA-O
MW372.54 g/mol
LogP2.39
Rot. Bonds7

About [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium

[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium (PubChem CID 7865362) has the molecular formula C19H22N3OS2+ and a molecular weight of 372.54 g/mol. Its IUPAC name is [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
PubChem CID7865362
Molecular FormulaC19H22N3OS2+
Molecular Weight372.54 g/mol
Exact Mass372.12
IUPAC Name[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=O)CSc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H21N3OS2/c1-22(2)16(14-8-4-3-5-9-14)12-20-18(23)13-24-19-21-15-10-6-7-11-17(15)25-19/h3-11,16H,12-13H2,1-2H3,(H,20,23)/p+1/t16-/m1/s1
InChIKeyRHXQNWVCYNXLAM-MRXNPFEDSA-O
XLogP2.39
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
CID 2377380
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 78772656
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide
CID 90548578
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium (CID 7865362) is [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@H](CNC(=O)CSc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium?
The InChIKey is RHXQNWVCYNXLAM-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H21N3OS2/c1-22(2)16(14-8-4-3-5-9-14)12-20-18(23)13-24-19-21-15-10-6-7-11-17(15)25-19/h3-11,16H,12-13H2,1-2H3,(H,20,23)/p+1/t16-/m1/s1.
What are the key properties of [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium?
[(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium has a molecular weight of 372.54 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 7865362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).