N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

C22H22N2OS2 — CID 16838708

IUPACN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIInChI=1S/C22H22N2OS2/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/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,23,24,25)
InChIKeyCPCOZXNFWBLUCN-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.59
Rot. Bonds5

About N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 16838708) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID16838708
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIInChI=1S/C22H22N2OS2/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/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,23,24,25)
InChIKeyCPCOZXNFWBLUCN-UHFFFAOYSA-N
XLogP5.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849301
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 39177725
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
CID 74077421
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 8670021
N-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)propanamide
CID 71602626
ethyl 4-phenyl-2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 16838736
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 4994585
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838691
N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849396
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565109
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838702
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 16833532

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 16838708) is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1.
What is the InChIKey of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is CPCOZXNFWBLUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS2/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/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 394.57 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 16838708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).