N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

C17H16N2O2S2 — CID 3236632

IUPACN-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESCSc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21
InChIInChI=1S/C17H16N2O2S2/c1-22-14-8-4-2-6-12(14)18-16(20)10-11-19-13-7-3-5-9-15(13)23-17(19)21/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyRHPIWHJDZJBCIB-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.81
Rot. Bonds5

About N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide

N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (PubChem CID 3236632) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
PubChem CID3236632
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC NameN-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
SMILESCSc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21
InChIInChI=1S/C17H16N2O2S2/c1-22-14-8-4-2-6-12(14)18-16(20)10-11-19-13-7-3-5-9-15(13)23-17(19)21/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyRHPIWHJDZJBCIB-UHFFFAOYSA-N
XLogP3.81
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666
(R)-3-(3-(methylamino)-1-phenylpropyl)benzo[d]thiazol-2(3H)-one
CID 16067734
N-(2-methylphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 706207
N-[3-(acetylamino)phenyl]-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CID 3241581
N-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylacetamide
CID 4879989
N-{2-[butyl(methyl)amino]ethyl}-2-[2-oxo-1,3-benzothiazol-3(2H)-yl]acetamide
CID 5307267
3-[2-(4-Ethylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 5309485
3-[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 5309642
3-[3-[Benzyl(methyl)amino]propyl]-1,3-benzothiazol-2-one
CID 118731570
N-cyclohexyl-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767717
N-(sec-butyl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide
CID 16193153

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide (CID 3236632) is N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is CSc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21.
What is the InChIKey of N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
The InChIKey is RHPIWHJDZJBCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-22-14-8-4-2-6-12(14)18-16(20)10-11-19-13-7-3-5-9-15(13)23-17(19)21/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide?
N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide has a molecular weight of 344.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide is sourced from PubChem (CID 3236632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).