2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

C17H16N2OS2 — CID 2218666

IUPAC2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc2sc(NC(=O)CSCc3ccccc3)nc12
InChIInChI=1S/C17H16N2OS2/c1-12-6-5-9-14-16(12)19-17(22-14)18-15(20)11-21-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H,18,19,20)
InChIKeyDANKWMVUMSFTLF-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.48
Rot. Bonds5

About 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2218666) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID2218666
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc2sc(NC(=O)CSCc3ccccc3)nc12
InChIInChI=1S/C17H16N2OS2/c1-12-6-5-9-14-16(12)19-17(22-14)18-15(20)11-21-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H,18,19,20)
InChIKeyDANKWMVUMSFTLF-UHFFFAOYSA-N
XLogP4.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 24644824
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
2-(4-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2640845
2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 963436
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135650088
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 17017910
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
2-(2,6-dichlorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4042100
2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848036
2-(4-ethylsulfonylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41145754
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780
2-cyclohexyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 43952212

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (CID 2218666) is 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1cccc2sc(NC(=O)CSCc3ccccc3)nc12.
What is the InChIKey of 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is DANKWMVUMSFTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-12-6-5-9-14-16(12)19-17(22-14)18-15(20)11-21-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H,18,19,20).
What are the key properties of 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?
2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 328.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2218666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).