N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide

C22H20N2OS2 — CID 16838691

IUPACN-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C22H20N2OS2/c1-14(2)26-17-10-7-15(8-11-17)13-20(25)23-22-24-21-18-6-4-3-5-16(18)9-12-19(21)27-22/h3-12,14H,13H2,1-2H3,(H,23,24,25)
InChIKeyJYONXQPRJRGBPP-UHFFFAOYSA-N
MW392.55 g/mol
LogP6.13
Rot. Bonds5

About N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 16838691) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID16838691
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C22H20N2OS2/c1-14(2)26-17-10-7-15(8-11-17)13-20(25)23-22-24-21-18-6-4-3-5-16(18)9-12-19(21)27-22/h3-12,14H,13H2,1-2H3,(H,23,24,25)
InChIKeyJYONXQPRJRGBPP-UHFFFAOYSA-N
XLogP6.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028805
N-benzo[e][1,3]benzothiazol-2-yl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8781141
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838702
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838708
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)acetamide
CID 18586778
(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
CID 8781136
ethyl 4-phenyl-2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 16838736
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553
N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide
CID 8781134

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 16838691) is N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)Nc2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is JYONXQPRJRGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c1-14(2)26-17-10-7-15(8-11-17)13-20(25)23-22-24-21-18-6-4-3-5-16(18)9-12-19(21)27-22/h3-12,14H,13H2,1-2H3,(H,23,24,25).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 392.55 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 16838691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).