3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C18H14N2O3S2 — CID 2879574

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C18H14N2O3S2/c1-23-12-8-6-11(7-9-12)20-16(21)10-15(17(20)22)25-18-19-13-4-2-3-5-14(13)24-18/h2-9,15H,10H2,1H3
InChIKeyNHDYWOVMCHBGBQ-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.73
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2879574) has the molecular formula C18H14N2O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2879574
Molecular FormulaC18H14N2O3S2
Molecular Weight370.46 g/mol
Exact Mass370.04
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C18H14N2O3S2/c1-23-12-8-6-11(7-9-12)20-16(21)10-15(17(20)22)25-18-19-13-4-2-3-5-14(13)24-18/h2-9,15H,10H2,1H3
InChIKeyNHDYWOVMCHBGBQ-UHFFFAOYSA-N
XLogP3.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 2879574) is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is NHDYWOVMCHBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S2/c1-23-12-8-6-11(7-9-12)20-16(21)10-15(17(20)22)25-18-19-13-4-2-3-5-14(13)24-18/h2-9,15H,10H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 370.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2879574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).