[4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

C22H18N4O6S3 — CID 3479448

About [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

[4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 3479448) has the molecular formula C22H18N4O6S3 and a molecular weight of 530.61 g/mol. Its IUPAC name is [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

• Compound Name: [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
• PubChem CID: 3479448
• Molecular Formula: C22H18N4O6S3
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.04
• IUPAC Name: [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
• SMILES: COc1cc(C=NNC(=O)CSc2nc3ccccc3s2)ccc1OC(=O)CC1SC(=O)NC1=O
• InChI: InChI=1S/C22H18N4O6S3/c1-31-15-8-12(6-7-14(15)32-19(28)9-17-20(29)25-21(30)34-17)10-23-26-18(27)11-33-22-24-13-4-2-3-5-16(13)35-22/h2-8,10,17H,9,11H2,1H3,(H,26,27)(H,25,29,30)
• InChIKey: OQOSFICKEXFOCB-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 136.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?

The IUPAC name of [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (CID 3479448) is [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

What is the SMILES notation for [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?

The canonical SMILES for [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is COc1cc(C=NNC(=O)CSc2nc3ccccc3s2)ccc1OC(=O)CC1SC(=O)NC1=O.

What is the InChIKey of [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?

The InChIKey is OQOSFICKEXFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6S3/c1-31-15-8-12(6-7-14(15)32-19(28)9-17-20(29)25-21(30)34-17)10-23-26-18(27)11-33-22-24-13-4-2-3-5-16(13)35-22/h2-8,10,17H,9,11H2,1H3,(H,26,27)(H,25,29,30).

What are the key properties of [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?

[4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 530.61 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 3479448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).