2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione

C15H10ClNO3S — CID 59310058

IUPAC2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione
SMILESCOc1cc(Cl)c(N2C(=O)c3ccccc3C2=O)cc1S
InChIInChI=1S/C15H10ClNO3S/c1-20-12-6-10(16)11(7-13(12)21)17-14(18)8-4-2-3-5-9(8)15(17)19/h2-7,21H,1H3
InChIKeyWOVOHFHBSJIVHQ-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.44
Rot. Bonds2

About 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione

2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione (PubChem CID 59310058) has the molecular formula C15H10ClNO3S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione
PubChem CID59310058
Molecular FormulaC15H10ClNO3S
Molecular Weight319.77 g/mol
Exact Mass319.01
IUPAC Name2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione
SMILESCOc1cc(Cl)c(N2C(=O)c3ccccc3C2=O)cc1S
InChIInChI=1S/C15H10ClNO3S/c1-20-12-6-10(16)11(7-13(12)21)17-14(18)8-4-2-3-5-9(8)15(17)19/h2-7,21H,1H3
InChIKeyWOVOHFHBSJIVHQ-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 168517976
2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
CID 56954690
3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde
CID 168517187
[(1R)-2-oxo-1,2-diphenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126181966
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398
2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110707
methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
CID 168516193
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-fluoro-4-methoxybenzamide
CID 78878772
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]isoindole-1,3-dione
CID 168516283
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126183804
methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 57029370
2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 983705

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione (CID 59310058) is 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione is COc1cc(Cl)c(N2C(=O)c3ccccc3C2=O)cc1S.
What is the InChIKey of 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione?
The InChIKey is WOVOHFHBSJIVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3S/c1-20-12-6-10(16)11(7-13(12)21)17-14(18)8-4-2-3-5-9(8)15(17)19/h2-7,21H,1H3.
What are the key properties of 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione?
2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione has a molecular weight of 319.77 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 59310058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).