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

C24H16ClN3O6S — CID 42632407

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClN3O6S/c25-16-7-11-17(12-8-16)27(21(29)15-5-9-18(10-6-15)28(32)33)24(35)34-14-13-26-22(30)19-3-1-2-4-20(19)23(26)31/h1-12H,13-14H2
InChIKeyGCCYRCAAUAUAHU-UHFFFAOYSA-N
MW509.93 g/mol
LogP4.49
Rot. Bonds6

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate (PubChem CID 42632407) has the molecular formula C24H16ClN3O6S and a molecular weight of 509.93 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
PubChem CID42632407
Molecular FormulaC24H16ClN3O6S
Molecular Weight509.93 g/mol
Exact Mass509.04
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClN3O6S/c25-16-7-11-17(12-8-16)27(21(29)15-5-9-18(10-6-15)28(32)33)24(35)34-14-13-26-22(30)19-3-1-2-4-20(19)23(26)31/h1-12H,13-14H2
InChIKeyGCCYRCAAUAUAHU-UHFFFAOYSA-N
XLogP4.49
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.93
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate
CID 42631618
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-(3,5-dichlorobenzoyl)carbamothioate
CID 42631516
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate
CID 42631723
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-(2,4-difluorobenzoyl)carbamothioate
CID 42631409
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 2488094
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate (CID 42632407) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate?
The InChIKey is GCCYRCAAUAUAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O6S/c25-16-7-11-17(12-8-16)27(21(29)15-5-9-18(10-6-15)28(32)33)24(35)34-14-13-26-22(30)19-3-1-2-4-20(19)23(26)31/h1-12H,13-14H2.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate has a molecular weight of 509.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate is sourced from PubChem (CID 42632407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).