2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide

C19H21N3O3S3 — CID 43853404

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
SMILESCCC(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H21N3O3S3/c1-3-13(2)22-28(24,25)15-10-8-14(9-11-15)20-18(23)12-26-19-21-16-6-4-5-7-17(16)27-19/h4-11,13,22H,3,12H2,1-2H3,(H,20,23)
InChIKeyGSONNJQZEUOQMX-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.10
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 43853404) has the molecular formula C19H21N3O3S3 and a molecular weight of 435.60 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
PubChem CID43853404
Molecular FormulaC19H21N3O3S3
Molecular Weight435.60 g/mol
Exact Mass435.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
SMILESCCC(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H21N3O3S3/c1-3-13(2)22-28(24,25)15-10-8-14(9-11-15)20-18(23)12-26-19-21-16-6-4-5-7-17(16)27-19/h4-11,13,22H,3,12H2,1-2H3,(H,20,23)
InChIKeyGSONNJQZEUOQMX-UHFFFAOYSA-N
XLogP4.10
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]acetamide
CID 6737806
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55843004
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 121036605
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide (CID 43853404) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide is CCC(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is GSONNJQZEUOQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S3/c1-3-13(2)22-28(24,25)15-10-8-14(9-11-15)20-18(23)12-26-19-21-16-6-4-5-7-17(16)27-19/h4-11,13,22H,3,12H2,1-2H3,(H,20,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 435.60 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 43853404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).