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

C17H12ClN3O5S — CID 42603862

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O5S/c18-13-6-5-10(9-14(13)21(24)25)19-17(27)26-8-7-20-15(22)11-3-1-2-4-12(11)16(20)23/h1-6,9H,7-8H2,(H,19,27)
InChIKeyQPGYOZPVSSCLKX-UHFFFAOYSA-N
MW405.82 g/mol
LogP3.26
Rot. Bonds5

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate (PubChem CID 42603862) has the molecular formula C17H12ClN3O5S and a molecular weight of 405.82 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
PubChem CID42603862
Molecular FormulaC17H12ClN3O5S
Molecular Weight405.82 g/mol
Exact Mass405.02
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O5S/c18-13-6-5-10(9-14(13)21(24)25)19-17(27)26-8-7-20-15(22)11-3-1-2-4-12(11)16(20)23/h1-6,9H,7-8H2,(H,19,27)
InChIKeyQPGYOZPVSSCLKX-UHFFFAOYSA-N
XLogP3.26
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methylphenyl)carbamothioate
CID 5278672
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate
CID 42631618
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799761
O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate
CID 5278721
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
1-(4-chloro-3-nitrophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890151
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate
CID 5278662
3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503879
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate (CID 42603862) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate?
The InChIKey is QPGYOZPVSSCLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5S/c18-13-6-5-10(9-14(13)21(24)25)19-17(27)26-8-7-20-15(22)11-3-1-2-4-12(11)16(20)23/h1-6,9H,7-8H2,(H,19,27).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate has a molecular weight of 405.82 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate is sourced from PubChem (CID 42603862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).