2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide

C20H21N3O4S3 — CID 2357853

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3s2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21N3O4S3/c1-14-6-7-16(18(12-14)30(25,26)23-8-10-27-11-9-23)21-19(24)13-28-20-22-15-4-2-3-5-17(15)29-20/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChIKeyRTCUFKIYKFJSNF-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.36
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 2357853) has the molecular formula C20H21N3O4S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID2357853
Molecular FormulaC20H21N3O4S3
Molecular Weight463.61 g/mol
Exact Mass463.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3s2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21N3O4S3/c1-14-6-7-16(18(12-14)30(25,26)23-8-10-27-11-9-23)21-19(24)13-28-20-22-15-4-2-3-5-17(15)29-20/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChIKeyRTCUFKIYKFJSNF-UHFFFAOYSA-N
XLogP3.36
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 4045804
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 4000590
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
[2-(4-methyl-2-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4574356
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide
CID 1287281
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
CID 23936110
[2-(4-methyl-2-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 6591243

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide (CID 2357853) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3s2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is RTCUFKIYKFJSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S3/c1-14-6-7-16(18(12-14)30(25,26)23-8-10-27-11-9-23)21-19(24)13-28-20-22-15-4-2-3-5-17(15)29-20/h2-7,12H,8-11,13H2,1H3,(H,21,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 463.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-2-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 2357853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).