[2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C23H23N5O5S4 — CID 126343621

About [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 126343621) has the molecular formula C23H23N5O5S4 and a molecular weight of 577.74 g/mol. Its IUPAC name is [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

• Compound Name: [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
• PubChem CID: 126343621
• Molecular Formula: C23H23N5O5S4
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.06
• IUPAC Name: [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
• SMILES: COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSC(=S)N4CCCC4)cc3s2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H23N5O5S4/c1-33-15-5-7-16(18(11-15)28(31)32)25-21(30)12-35-22-26-17-6-4-14(10-19(17)37-22)24-20(29)13-36-23(34)27-8-2-3-9-27/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,24,29)(H,25,30)
• InChIKey: UIWYTJZOTXALHC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 126.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?

The IUPAC name of [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 126343621) is [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

What is the SMILES notation for [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?

The canonical SMILES for [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSC(=S)N4CCCC4)cc3s2)c([N+](=O)[O-])c1.

What is the InChIKey of [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?

The InChIKey is UIWYTJZOTXALHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S4/c1-33-15-5-7-16(18(11-15)28(31)32)25-21(30)12-35-22-26-17-6-4-14(10-19(17)37-22)24-20(29)13-36-23(34)27-8-2-3-9-27/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,24,29)(H,25,30).

What are the key properties of [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?

[2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 577.74 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 126343621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).