[2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol

C24H26ClN3O4S — CID 176659881

IUPAC[2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol
SMILESCO.[H]/N=C(/COc1ccc2c(c1)CN(C1CCCC1)C2=O)S/C(=N/[H])c1ccc(Cl)c(C=O)c1
InChIInChI=1S/C23H22ClN3O3S.CH4O/c24-20-8-5-14(9-16(20)12-28)22(26)31-21(25)13-30-18-6-7-19-15(10-18)11-27(23(19)29)17-3-1-2-4-17;1-2/h5-10,12,17,25-26H,1-4,11,13H2;2H,1H3/b25-21-,26-22+;
InChIKeyQOZORRLHKAQGOV-ALMBIWOOSA-N
MW488.01 g/mol
LogP4.77
Rot. Bonds6

About [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol

[2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol (PubChem CID 176659881) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol.

Molecular Properties

Compound Name[2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol
PubChem CID176659881
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC Name[2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol
SMILESCO.[H]/N=C(/COc1ccc2c(c1)CN(C1CCCC1)C2=O)S/C(=N/[H])c1ccc(Cl)c(C=O)c1
InChIInChI=1S/C23H22ClN3O3S.CH4O/c24-20-8-5-14(9-16(20)12-28)22(26)31-21(25)13-30-18-6-7-19-15(10-18)11-27(23(19)29)17-3-1-2-4-17;1-2/h5-10,12,17,25-26H,1-4,11,13H2;2H,1H3/b25-21-,26-22+;
InChIKeyQOZORRLHKAQGOV-ALMBIWOOSA-N
XLogP4.77
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol
CID 164568146
4-chloro-N-(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)benzamide
CID 58707854
ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 68713302
2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid
CID 87157635
6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride
CID 134990448
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one
CID 123872119
4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid
CID 10020865
tert-butyl 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetate
CID 178169099
2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[[2-(cyclohexylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[[2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(1-oxo-2-propyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid;3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid
CID 159215020

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol?
The IUPAC name of [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol (CID 176659881) is [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol.
What is the SMILES notation for [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol?
The canonical SMILES for [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol is CO.[H]/N=C(/COc1ccc2c(c1)CN(C1CCCC1)C2=O)S/C(=N/[H])c1ccc(Cl)c(C=O)c1.
What is the InChIKey of [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol?
The InChIKey is QOZORRLHKAQGOV-ALMBIWOOSA-N. The full InChI is InChI=1S/C23H22ClN3O3S.CH4O/c24-20-8-5-14(9-16(20)12-28)22(26)31-21(25)13-30-18-6-7-19-15(10-18)11-27(23(19)29)17-3-1-2-4-17;1-2/h5-10,12,17,25-26H,1-4,11,13H2;2H,1H3/b25-21-,26-22+;.
What are the key properties of [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol?
[2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol has a molecular weight of 488.01 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxy]ethanimidoyl] 4-chloro-3-formylbenzenecarboximidothioate;methanol is sourced from PubChem (CID 176659881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).