[(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

C23H22Cl2N4O6S — CID 11504960

About [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

[(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11504960) has the molecular formula C23H22Cl2N4O6S and a molecular weight of 553.42 g/mol. Its IUPAC name is [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 11504960
• Molecular Formula: C23H22Cl2N4O6S
• Molecular Weight: 553.42 g/mol
• Exact Mass: 552.06
• IUPAC Name: [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NC(=O)OC[C@H](O)[C@@H](O)CO)c1
• InChI: InChI=1S/C23H22Cl2N4O6S/c1-23(2)20(33)28(13-4-3-12(9-26)16(25)7-13)22(36)29(23)14-5-6-15(24)17(8-14)27-21(34)35-11-19(32)18(31)10-30/h3-8,18-19,30-32H,10-11H2,1-2H3,(H,27,34)/t18-,19-/m0/s1
• InChIKey: GXAPQZKONLHFSL-OALUTQOASA-N
• XLogP: 3.04
• TPSA: 146.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The IUPAC name of [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (CID 11504960) is [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The canonical SMILES for [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NC(=O)OC[C@H](O)[C@@H](O)CO)c1.

What is the InChIKey of [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The InChIKey is GXAPQZKONLHFSL-OALUTQOASA-N. The full InChI is InChI=1S/C23H22Cl2N4O6S/c1-23(2)20(33)28(13-4-3-12(9-26)16(25)7-13)22(36)29(23)14-5-6-15(24)17(8-14)27-21(34)35-11-19(32)18(31)10-30/h3-8,18-19,30-32H,10-11H2,1-2H3,(H,27,34)/t18-,19-/m0/s1.

What are the key properties of [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

[(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate has a molecular weight of 553.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2,3,4-trihydroxybutyl] N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 11504960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).