2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide

C21H19N5O3S3 — CID 23406742

IUPAC2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESC=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H19N5O3S3/c1-2-12-26-18(14-32(28,29)15-8-4-3-5-9-15)24-25-21(26)30-13-19(27)23-20-22-16-10-6-7-11-17(16)31-20/h2-11H,1,12-14H2,(H,22,23,27)
InChIKeyVDXAMGPIKGIWHN-UHFFFAOYSA-N
MW485.62 g/mol
LogP3.78
Rot. Bonds9

About 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide

2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 23406742) has the molecular formula C21H19N5O3S3 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
PubChem CID23406742
Molecular FormulaC21H19N5O3S3
Molecular Weight485.62 g/mol
Exact Mass485.07
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESC=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H19N5O3S3/c1-2-12-26-18(14-32(28,29)15-8-4-3-5-9-15)24-25-21(26)30-13-19(27)23-20-22-16-10-6-7-11-17(16)31-20/h2-11H,1,12-14H2,(H,22,23,27)
InChIKeyVDXAMGPIKGIWHN-UHFFFAOYSA-N
XLogP3.78
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 23406765
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407790
N-(1,3-benzothiazol-2-yl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136750
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126359741
N-[2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2213074
N-(1,3-benzothiazol-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3157675
N-(1,3-benzothiazol-2-yl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306615
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 23406743
N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302309
2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333504

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (CID 23406742) is 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is C=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VDXAMGPIKGIWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S3/c1-2-12-26-18(14-32(28,29)15-8-4-3-5-9-15)24-25-21(26)30-13-19(27)23-20-22-16-10-6-7-11-17(16)31-20/h2-11H,1,12-14H2,(H,22,23,27).
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 485.62 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23406742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).