3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione

C21H20N2O3S — CID 2951815

IUPAC3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc2nc(N3C(=O)CC(Cc4cc(C)cc(C)c4)C3=O)sc2c1
InChIInChI=1S/C21H20N2O3S/c1-12-6-13(2)8-14(7-12)9-15-10-19(24)23(20(15)25)21-22-17-5-4-16(26-3)11-18(17)27-21/h4-8,11,15H,9-10H2,1-3H3
InChIKeyHWRYFEIMQUJVFP-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.04
Rot. Bonds4

About 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione

3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione (PubChem CID 2951815) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione
PubChem CID2951815
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc2nc(N3C(=O)CC(Cc4cc(C)cc(C)c4)C3=O)sc2c1
InChIInChI=1S/C21H20N2O3S/c1-12-6-13(2)8-14(7-12)9-15-10-19(24)23(20(15)25)21-22-17-5-4-16(26-3)11-18(17)27-21/h4-8,11,15H,9-10H2,1-3H3
InChIKeyHWRYFEIMQUJVFP-UHFFFAOYSA-N
XLogP4.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione (CID 2951815) is 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione is COc1ccc2nc(N3C(=O)CC(Cc4cc(C)cc(C)c4)C3=O)sc2c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is HWRYFEIMQUJVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-12-6-13(2)8-14(7-12)9-15-10-19(24)23(20(15)25)21-22-17-5-4-16(26-3)11-18(17)27-21/h4-8,11,15H,9-10H2,1-3H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione?
3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 380.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2951815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).