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

C24H17ClN2O4S — CID 503684

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2
InChIKeyNPFQJNZGTLUOEJ-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.58
Rot. Bonds5

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate (PubChem CID 503684) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
PubChem CID503684
Molecular FormulaC24H17ClN2O4S
Molecular Weight464.93 g/mol
Exact Mass464.06
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2
InChIKeyNPFQJNZGTLUOEJ-UHFFFAOYSA-N
XLogP4.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.58
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-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
CID 42632407
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-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate
CID 42631618
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate
CID 42631409
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-chlorobenzoate
CID 2504001
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 2488094
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2421425
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-methoxybenzamide
CID 2582016

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate (CID 503684) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate?
The InChIKey is NPFQJNZGTLUOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate has a molecular weight of 464.93 g/mol, XLogP of 4.58, 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-benzoyl-N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 503684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).