N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

C21H23N3O4S3 — CID 43004293

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)/C=C/c3ccccc3)sc2c1
InChIInChI=1S/C21H23N3O4S3/c1-28-16-8-9-17-19(14-16)30-21(22-17)23-20(25)18(10-12-29-2)24-31(26,27)13-11-15-6-4-3-5-7-15/h3-9,11,13-14,18,24H,10,12H2,1-2H3,(H,22,23,25)/b13-11+
InChIKeyRBRIJPXKCIHYOI-ACCUITESSA-N
MW477.63 g/mol
LogP3.96
Rot. Bonds10

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (PubChem CID 43004293) has the molecular formula C21H23N3O4S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
PubChem CID43004293
Molecular FormulaC21H23N3O4S3
Molecular Weight477.63 g/mol
Exact Mass477.09
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)/C=C/c3ccccc3)sc2c1
InChIInChI=1S/C21H23N3O4S3/c1-28-16-8-9-17-19(14-16)30-21(22-17)23-20(25)18(10-12-29-2)24-31(26,27)13-11-15-6-4-3-5-7-15/h3-9,11,13-14,18,24H,10,12H2,1-2H3,(H,22,23,25)/b13-11+
InChIKeyRBRIJPXKCIHYOI-ACCUITESSA-N
XLogP3.96
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide with MolForge

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Related Compounds

4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 16573293
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide
CID 55453252
(2S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 41104070
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 890141
N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43060632
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51865184
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (CID 43004293) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is COc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)/C=C/c3ccccc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The InChIKey is RBRIJPXKCIHYOI-ACCUITESSA-N. The full InChI is InChI=1S/C21H23N3O4S3/c1-28-16-8-9-17-19(14-16)30-21(22-17)23-20(25)18(10-12-29-2)24-31(26,27)13-11-15-6-4-3-5-7-15/h3-9,11,13-14,18,24H,10,12H2,1-2H3,(H,22,23,25)/b13-11+.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide has a molecular weight of 477.63 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is sourced from PubChem (CID 43004293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).