[2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate

C21H26N6O4S6 — CID 71654644

About [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate

[2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 71654644) has the molecular formula C21H26N6O4S6 and a molecular weight of 618.88 g/mol. Its IUPAC name is [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

• Compound Name: [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate
• PubChem CID: 71654644
• Molecular Formula: C21H26N6O4S6
• Molecular Weight: 618.88 g/mol
• Exact Mass: 618.03
• IUPAC Name: [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate
• SMILES: O=C(CSC(=S)N1CCOCC1)Nc1ncc(Cc2cnc(NC(=O)CSC(=S)N3CCOCC3)s2)s1
• InChI: InChI=1S/C21H26N6O4S6/c28-16(12-34-20(32)26-1-5-30-6-2-26)24-18-22-10-14(36-18)9-15-11-23-19(37-15)25-17(29)13-35-21(33)27-3-7-31-8-4-27/h10-11H,1-9,12-13H2,(H,22,24,28)(H,23,25,29)
• InChIKey: ICLZQRNXAWRBJQ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.88
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate?

The IUPAC name of [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate (CID 71654644) is [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate.

What is the SMILES notation for [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate?

The canonical SMILES for [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)Nc1ncc(Cc2cnc(NC(=O)CSC(=S)N3CCOCC3)s2)s1.

What is the InChIKey of [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate?

The InChIKey is ICLZQRNXAWRBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S6/c28-16(12-34-20(32)26-1-5-30-6-2-26)24-18-22-10-14(36-18)9-15-11-23-19(37-15)25-17(29)13-35-21(33)27-3-7-31-8-4-27/h10-11H,1-9,12-13H2,(H,22,24,28)(H,23,25,29).

What are the key properties of [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate?

[2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 618.88 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[[2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 71654644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).