1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea

C27H40N4O8S2 — CID 146611310

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea (PubChem CID 146611310) has the molecular formula C27H40N4O8S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea
• PubChem CID: 146611310
• Molecular Formula: C27H40N4O8S2
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.23
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea
• SMILES: [H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnc(C(C)(O)COCCOCCOCCOCCO)s1
• InChI: InChI=1S/C27H40N4O8S2/c1-27(34,18-39-15-14-38-13-12-37-11-10-36-9-8-32)25-29-17-23(40-25)41(28,35)31-26(33)30-24-21-6-2-4-19(21)16-20-5-3-7-22(20)24/h16-17,32,34H,2-15,18H2,1H3,(H3,28,30,31,33,35)
• InChIKey: OCBQUPUDRYQJDC-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 172.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea (CID 146611310) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea.

What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea?

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnc(C(C)(O)COCCOCCOCCOCCO)s1.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea?

The InChIKey is OCBQUPUDRYQJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O8S2/c1-27(34,18-39-15-14-38-13-12-37-11-10-36-9-8-32)25-29-17-23(40-25)41(28,35)31-26(33)30-24-21-6-2-4-19(21)16-20-5-3-7-22(20)24/h16-17,32,34H,2-15,18H2,1H3,(H3,28,30,31,33,35).

What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea?

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea has a molecular weight of 612.77 g/mol, XLogP of 2.53, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]sulfonimidoyl]urea is sourced from PubChem (CID 146611310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).