2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C23H23N5O3S4 — CID 98407552

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H23N5O3S4/c29-21(24-17-10-11-35(30,31)15-17)14-32-22-27-26-20(28(22)12-16-6-2-1-3-7-16)13-33-23-25-18-8-4-5-9-19(18)34-23/h1-9,17H,10-15H2,(H,24,29)/t17-/m0/s1
InChIKeyXNYPDHRRDHUQSQ-KRWDZBQOSA-N
MW545.74 g/mol
LogP3.62
Rot. Bonds9

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 98407552) has the molecular formula C23H23N5O3S4 and a molecular weight of 545.74 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID98407552
Molecular FormulaC23H23N5O3S4
Molecular Weight545.74 g/mol
Exact Mass545.07
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H23N5O3S4/c29-21(24-17-10-11-35(30,31)15-17)14-32-22-27-26-20(28(22)12-16-6-2-1-3-7-16)13-33-23-25-18-8-4-5-9-19(18)34-23/h1-9,17H,10-15H2,(H,24,29)/t17-/m0/s1
InChIKeyXNYPDHRRDHUQSQ-KRWDZBQOSA-N
XLogP3.62
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41183835
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2623500
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9320670
ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 29191470
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2490325
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 5104601
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 17426021
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4033165
3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 4652811
2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 27921871
N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 6599172

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 98407552) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is XNYPDHRRDHUQSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5O3S4/c29-21(24-17-10-11-35(30,31)15-17)14-32-22-27-26-20(28(22)12-16-6-2-1-3-7-16)13-33-23-25-18-8-4-5-9-19(18)34-23/h1-9,17H,10-15H2,(H,24,29)/t17-/m0/s1.
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 545.74 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 98407552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).