3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide

C17H16N2O2S2 — CID 851293

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O2S2/c1-21-14-8-4-2-6-12(14)18-16(20)10-11-22-17-19-13-7-3-5-9-15(13)23-17/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyBDTGZBVYRLGRCU-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.43
Rot. Bonds6

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide (PubChem CID 851293) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
PubChem CID851293
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O2S2/c1-21-14-8-4-2-6-12(14)18-16(20)10-11-22-17-19-13-7-3-5-9-15(13)23-17/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyBDTGZBVYRLGRCU-UHFFFAOYSA-N
XLogP4.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9077691
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide
CID 16550836
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
CID 23853901
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide (CID 851293) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide?
The InChIKey is BDTGZBVYRLGRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-21-14-8-4-2-6-12(14)18-16(20)10-11-22-17-19-13-7-3-5-9-15(13)23-17/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide has a molecular weight of 344.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 851293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).