N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide

C24H22N2OS2 — CID 41116127

IUPACN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
SMILESCc1cc2nc(N(Cc3ccccc3)C(=O)CSc3ccccc3)sc2cc1C
InChIInChI=1S/C24H22N2OS2/c1-17-13-21-22(14-18(17)2)29-24(25-21)26(15-19-9-5-3-6-10-19)23(27)16-28-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeyBHJGTXKCWIZELI-UHFFFAOYSA-N
MW418.59 g/mol
LogP6.24
Rot. Bonds6

About N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide

N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide (PubChem CID 41116127) has the molecular formula C24H22N2OS2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
PubChem CID41116127
Molecular FormulaC24H22N2OS2
Molecular Weight418.59 g/mol
Exact Mass418.12
IUPAC NameN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
SMILESCc1cc2nc(N(Cc3ccccc3)C(=O)CSc3ccccc3)sc2cc1C
InChIInChI=1S/C24H22N2OS2/c1-17-13-21-22(14-18(17)2)29-24(25-21)26(15-19-9-5-3-6-10-19)23(27)16-28-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeyBHJGTXKCWIZELI-UHFFFAOYSA-N
XLogP6.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 43968032
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 26843380
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 41116087
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41110331
N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320942
N-(1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 7597482
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 41116137
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 41116053
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 40519463

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide (CID 41116127) is N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide is Cc1cc2nc(N(Cc3ccccc3)C(=O)CSc3ccccc3)sc2cc1C.
What is the InChIKey of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide?
The InChIKey is BHJGTXKCWIZELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS2/c1-17-13-21-22(14-18(17)2)29-24(25-21)26(15-19-9-5-3-6-10-19)23(27)16-28-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3.
What are the key properties of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide?
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide has a molecular weight of 418.59 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 41116127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).