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

C13H13N3OS — CID 39177725

IUPAC2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
SMILESNCC(=O)Nc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C13H13N3OS/c14-7-11(17)15-13-16-12-9-4-2-1-3-8(9)5-6-10(12)18-13/h1-4H,5-7,14H2,(H,15,16,17)
InChIKeyBDITUMXHDWBEBU-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.81
Rot. Bonds2

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

2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide (PubChem CID 39177725) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
PubChem CID39177725
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
SMILESNCC(=O)Nc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C13H13N3OS/c14-7-11(17)15-13-16-12-9-4-2-1-3-8(9)5-6-10(12)18-13/h1-4H,5-7,14H2,(H,15,16,17)
InChIKeyBDITUMXHDWBEBU-UHFFFAOYSA-N
XLogP1.81
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 4994585
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
CID 74077421
N-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)propanamide
CID 71602626
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838708
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide
CID 2324546
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyridine-3-carboxamide
CID 848058
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 8670021
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565109
N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)pentanamide
CID 5197316
N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-3-phenoxypropanamide
CID 5093075
3-(difluoromethoxy)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 8915211

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide?
The IUPAC name of 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide (CID 39177725) is 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide is NCC(=O)Nc1nc2c(s1)CCc1ccccc1-2.
What is the InChIKey of 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide?
The InChIKey is BDITUMXHDWBEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-7-11(17)15-13-16-12-9-4-2-1-3-8(9)5-6-10(12)18-13/h1-4H,5-7,14H2,(H,15,16,17).
What are the key properties of 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide?
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide has a molecular weight of 259.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide is sourced from PubChem (CID 39177725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).