O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate

C24H15ClF2N2O4S — CID 42631409

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(F)cc1F)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF2N2O4S/c25-14-5-8-16(9-6-14)29(23(32)19-10-7-15(26)13-20(19)27)24(34)33-12-11-28-21(30)17-3-1-2-4-18(17)22(28)31/h1-10,13H,11-12H2
InChIKeyCLFKHXUQJJZTFK-UHFFFAOYSA-N
MW500.91 g/mol
LogP4.86
Rot. Bonds5

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate (PubChem CID 42631409) has the molecular formula C24H15ClF2N2O4S and a molecular weight of 500.91 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate
PubChem CID42631409
Molecular FormulaC24H15ClF2N2O4S
Molecular Weight500.91 g/mol
Exact Mass500.04
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(F)cc1F)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF2N2O4S/c25-14-5-8-16(9-6-14)29(23(32)19-10-7-15(26)13-20(19)27)24(34)33-12-11-28-21(30)17-3-1-2-4-18(17)22(28)31/h1-10,13H,11-12H2
InChIKeyCLFKHXUQJJZTFK-UHFFFAOYSA-N
XLogP4.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate
CID 42631516
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
CID 503684
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate
CID 42631086
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
CID 42632407
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate
CID 42631618
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate
CID 42631723
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-fluorobenzamide
CID 2296999
N-[6-chloro-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyridine-3-carbonyl]-N-(4-chlorophenyl)carbamothioate
CID 20979194
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate (CID 42631409) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(F)cc1F)c1ccc(Cl)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate?
The InChIKey is CLFKHXUQJJZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N2O4S/c25-14-5-8-16(9-6-14)29(23(32)19-10-7-15(26)13-20(19)27)24(34)33-12-11-28-21(30)17-3-1-2-4-18(17)22(28)31/h1-10,13H,11-12H2.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate has a molecular weight of 500.91 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate is sourced from PubChem (CID 42631409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).