2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione

C23H23N3O4S — CID 3275380

IUPAC2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCOc1ccc(C)cc1/N=C1\SCCCN1C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O4S/c1-15-8-9-19(30-2)18(14-15)24-23-25(11-5-13-31-23)20(27)10-12-26-21(28)16-6-3-4-7-17(16)22(26)29/h3-4,6-9,14H,5,10-13H2,1-2H3/b24-23-
InChIKeyLEELFNFHUYPWCJ-VHXPQNKSSA-N
MW437.52 g/mol
LogP3.64
Rot. Bonds5

About 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 3275380) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID3275380
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCOc1ccc(C)cc1/N=C1\SCCCN1C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O4S/c1-15-8-9-19(30-2)18(14-15)24-23-25(11-5-13-31-23)20(27)10-12-26-21(28)16-6-3-4-7-17(16)22(26)29/h3-4,6-9,14H,5,10-13H2,1-2H3/b24-23-
InChIKeyLEELFNFHUYPWCJ-VHXPQNKSSA-N
XLogP3.64
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
CID 3350304
2-(2-ethoxyphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
CID 7947760
1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone
CID 3971741
1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3380810
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
CID 3688656
N-(2-methoxy-5-methylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30430739
3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxy-3-methylphenyl)propanamide
CID 110776420
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one
CID 16561104
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione (CID 3275380) is 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione is COc1ccc(C)cc1/N=C1\SCCCN1C(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is LEELFNFHUYPWCJ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-15-8-9-19(30-2)18(14-15)24-23-25(11-5-13-31-23)20(27)10-12-26-21(28)16-6-3-4-7-17(16)22(26)29/h3-4,6-9,14H,5,10-13H2,1-2H3/b24-23-.
What are the key properties of 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 437.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 3275380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).