[3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate

C25H21N3O5S — CID 571167

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate
SMILESC=CCC(C(COC(=O)c1ccccc1)OC(=S)n1ccnc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21N3O5S/c1-2-8-20(28-22(29)18-11-6-7-12-19(18)23(28)30)21(33-25(34)27-14-13-26-16-27)15-32-24(31)17-9-4-3-5-10-17/h2-7,9-14,16,20-21H,1,8,15H2
InChIKeySSXUBDGECZPEAT-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.50
Rot. Bonds8

About [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate

[3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate (PubChem CID 571167) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate
PubChem CID571167
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate
SMILESC=CCC(C(COC(=O)c1ccccc1)OC(=S)n1ccnc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21N3O5S/c1-2-8-20(28-22(29)18-11-6-7-12-19(18)23(28)30)21(33-25(34)27-14-13-26-16-27)15-32-24(31)17-9-4-3-5-10-17/h2-7,9-14,16,20-21H,1,8,15H2
InChIKeySSXUBDGECZPEAT-UHFFFAOYSA-N
XLogP3.50
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,4-Dichloro-phenyl)-2-imidazol-1-ylmethyl-[1,3]dioxolan-4-ylmethyl]-isoindole-1,3-dione
CID 44304755
(3S,4S)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one
CID 134846922
2-[1-(2,4-Difluorophenyl)-2-imidazol-1-ylethoxy]isoindole-1,3-dione
CID 10959578
1'-(4-((1H-imidazol-1-yl)methyl)benzoyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 72719195
3,4-Dihydro-4-(1H-imidazol-1-yl)-3-phenyl-1H-2-benzopyran-1-one
CID 57781151
[(2R,3R,4S,5R)-5-azido-4-benzoyloxy-5-ethyl-2-(4-imidazol-1-yl-2-oxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57980389
(3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one
CID 66906183
10b-imidazol-1-yl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 67909407
benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate
CID 155637500
[(4S)-4-[(S)-(1-benzylimidazol-2-yl)-(dimethylcarbamothioyloxy)methyl]-2-oxo-1,3-oxazolidin-3-yl] benzoate
CID 164070768
Tert-butyl 2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate
CID 3668392
3-[2-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3694286

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate (CID 571167) is [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate is C=CCC(C(COC(=O)c1ccccc1)OC(=S)n1ccnc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate?
The InChIKey is SSXUBDGECZPEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-2-8-20(28-22(29)18-11-6-7-12-19(18)23(28)30)21(33-25(34)27-14-13-26-16-27)15-32-24(31)17-9-4-3-5-10-17/h2-7,9-14,16,20-21H,1,8,15H2.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate?
[3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate has a molecular weight of 475.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2-(imidazole-1-carbothioyloxy)hex-5-enyl] benzoate is sourced from PubChem (CID 571167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).