ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate

C24H23N5O5S3 — CID 23406765

About ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 23406765) has the molecular formula C24H23N5O5S3 and a molecular weight of 557.68 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 23406765
• Molecular Formula: C24H23N5O5S3
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.09
• IUPAC Name: ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
• InChI: InChI=1S/C24H23N5O5S3/c1-3-12-29-20(15-37(32,33)17-8-6-5-7-9-17)27-28-24(29)35-14-21(30)26-23-25-18-11-10-16(13-19(18)36-23)22(31)34-4-2/h3,5-11,13H,1,4,12,14-15H2,2H3,(H,25,26,30)
• InChIKey: PKDDLAIGNXFWBS-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 133.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of 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) is ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate is C=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1.

What is the InChIKey of ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate?

The InChIKey is PKDDLAIGNXFWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S3/c1-3-12-29-20(15-37(32,33)17-8-6-5-7-9-17)27-28-24(29)35-14-21(30)26-23-25-18-11-10-16(13-19(18)36-23)22(31)34-4-2/h3,5-11,13H,1,4,12,14-15H2,2H3,(H,25,26,30).

What are the key properties of ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate?

ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 557.68 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 23406765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).