ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

C22H21N5O3S3 — CID 29191470

IUPACethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C22H21N5O3S3/c1-2-30-21(29)24-19(28)14-31-20-26-25-18(27(20)12-15-8-4-3-5-9-15)13-32-22-23-16-10-6-7-11-17(16)33-22/h3-11H,2,12-14H2,1H3,(H,24,28,29)
InChIKeyJVQPEJHHKULQBZ-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.59
Rot. Bonds9

About ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (PubChem CID 29191470) has the molecular formula C22H21N5O3S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
PubChem CID29191470
Molecular FormulaC22H21N5O3S3
Molecular Weight499.64 g/mol
Exact Mass499.08
IUPAC Nameethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C22H21N5O3S3/c1-2-30-21(29)24-19(28)14-31-20-26-25-18(27(20)12-15-8-4-3-5-9-15)13-32-22-23-16-10-6-7-11-17(16)33-22/h3-11H,2,12-14H2,1H3,(H,24,28,29)
InChIKeyJVQPEJHHKULQBZ-UHFFFAOYSA-N
XLogP4.59
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate with MolForge

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Related Compounds

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2623500
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
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
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
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46617064
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4816060
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 35730366
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29169815
2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 41456966

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (CID 29191470) is ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1.
What is the InChIKey of ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The InChIKey is JVQPEJHHKULQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S3/c1-2-30-21(29)24-19(28)14-31-20-26-25-18(27(20)12-15-8-4-3-5-9-15)13-32-22-23-16-10-6-7-11-17(16)33-22/h3-11H,2,12-14H2,1H3,(H,24,28,29).
What are the key properties of ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate has a molecular weight of 499.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 29191470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).