2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C19H19N3O3S3 — CID 4809634

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H19N3O3S3/c23-18(13-26-19-21-16-8-1-2-9-17(16)27-19)20-14-6-5-7-15(12-14)28(24,25)22-10-3-4-11-22/h1-2,5-9,12H,3-4,10-11,13H2,(H,20,23)
InChIKeyJNYQSDGTNQJOOG-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.81
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4809634) has the molecular formula C19H19N3O3S3 and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4809634
Molecular FormulaC19H19N3O3S3
Molecular Weight433.58 g/mol
Exact Mass433.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H19N3O3S3/c23-18(13-26-19-21-16-8-1-2-9-17(16)27-19)20-14-6-5-7-15(12-14)28(24,25)22-10-3-4-11-22/h1-2,5-9,12H,3-4,10-11,13H2,(H,20,23)
InChIKeyJNYQSDGTNQJOOG-UHFFFAOYSA-N
XLogP3.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819752
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4618133
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4881188
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809633
N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23959548
3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4805924
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4870004
N-(3-piperidin-1-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7753229
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4809634) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is JNYQSDGTNQJOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S3/c23-18(13-26-19-21-16-8-1-2-9-17(16)27-19)20-14-6-5-7-15(12-14)28(24,25)22-10-3-4-11-22/h1-2,5-9,12H,3-4,10-11,13H2,(H,20,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 433.58 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4809634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).