O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate

C24H15Cl3N2O4S — CID 42631516

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl3N2O4S/c25-15-5-7-18(8-6-15)29(21(30)14-11-16(26)13-17(27)12-14)24(34)33-10-9-28-22(31)19-3-1-2-4-20(19)23(28)32/h1-8,11-13H,9-10H2
InChIKeyUDNZULXVBVLGFS-UHFFFAOYSA-N
MW533.82 g/mol
LogP5.89
Rot. Bonds5

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate (PubChem CID 42631516) has the molecular formula C24H15Cl3N2O4S and a molecular weight of 533.82 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate
PubChem CID42631516
Molecular FormulaC24H15Cl3N2O4S
Molecular Weight533.82 g/mol
Exact Mass531.98
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl3N2O4S/c25-15-5-7-18(8-6-15)29(21(30)14-11-16(26)13-17(27)12-14)24(34)33-10-9-28-22(31)19-3-1-2-4-20(19)23(28)32/h1-8,11-13H,9-10H2
InChIKeyUDNZULXVBVLGFS-UHFFFAOYSA-N
XLogP5.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.82
LogP ≤ 55.89
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-benzoyl-N-(4-chlorophenyl)carbamothioate
CID 503684
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-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate
CID 42631409
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-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate
CID 42631723
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate
CID 4215357
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-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate (CID 42631516) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate?
The InChIKey is UDNZULXVBVLGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl3N2O4S/c25-15-5-7-18(8-6-15)29(21(30)14-11-16(26)13-17(27)12-14)24(34)33-10-9-28-22(31)19-3-1-2-4-20(19)23(28)32/h1-8,11-13H,9-10H2.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate has a molecular weight of 533.82 g/mol, XLogP of 5.89, 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-(3,5-dichlorobenzoyl)carbamothioate is sourced from PubChem (CID 42631516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).