N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C20H23N3O3S3 — CID 71830327

IUPACN-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCCS(=O)(=O)Nc1ccc2nc(SCC(=O)NCc3cc(C)ccc3C)sc2c1
InChIInChI=1S/C20H23N3O3S3/c1-4-29(25,26)23-16-7-8-17-18(10-16)28-20(22-17)27-12-19(24)21-11-15-9-13(2)5-6-14(15)3/h5-10,23H,4,11-12H2,1-3H3,(H,21,24)
InChIKeyQGUKSBQSELUUIX-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.08
Rot. Bonds8

About N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 71830327) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID71830327
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCCS(=O)(=O)Nc1ccc2nc(SCC(=O)NCc3cc(C)ccc3C)sc2c1
InChIInChI=1S/C20H23N3O3S3/c1-4-29(25,26)23-16-7-8-17-18(10-16)28-20(22-17)27-12-19(24)21-11-15-9-13(2)5-6-14(15)3/h5-10,23H,4,11-12H2,1-3H3,(H,21,24)
InChIKeyQGUKSBQSELUUIX-UHFFFAOYSA-N
XLogP4.08
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71843191
2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 71843206
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
N-[(2S)-butan-2-yl]-2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 98370985
N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide
CID 71843150
N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036
2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 71843145
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
CID 25038920
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 1303679
4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 71830327) is N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is CCS(=O)(=O)Nc1ccc2nc(SCC(=O)NCc3cc(C)ccc3C)sc2c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is QGUKSBQSELUUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-4-29(25,26)23-16-7-8-17-18(10-16)28-20(22-17)27-12-19(24)21-11-15-9-13(2)5-6-14(15)3/h5-10,23H,4,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 71830327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).