5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C22H16N4O4S — CID 59424811

IUPAC5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccc4ncsc34)NC(=O)NC1=O)C2
InChIInChI=1S/C22H16N4O4S/c1-30-15-6-5-14-10-26(19(27)16(14)9-15)11-22(20(28)24-21(29)25-22)8-7-13-3-2-4-17-18(13)31-12-23-17/h2-6,9,12H,10-11H2,1H3,(H2,24,25,28,29)
InChIKeyTZGKVIFRDFMXKC-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.89
Rot. Bonds3

About 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 59424811) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID59424811
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC Name5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccc4ncsc34)NC(=O)NC1=O)C2
InChIInChI=1S/C22H16N4O4S/c1-30-15-6-5-14-10-26(19(27)16(14)9-15)11-22(20(28)24-21(29)25-22)8-7-13-3-2-4-17-18(13)31-12-23-17/h2-6,9,12H,10-11H2,1H3,(H2,24,25,28,29)
InChIKeyTZGKVIFRDFMXKC-UHFFFAOYSA-N
XLogP1.89
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 59424811) is 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccc4ncsc34)NC(=O)NC1=O)C2.
What is the InChIKey of 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is TZGKVIFRDFMXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c1-30-15-6-5-14-10-26(19(27)16(14)9-15)11-22(20(28)24-21(29)25-22)8-7-13-3-2-4-17-18(13)31-12-23-17/h2-6,9,12H,10-11H2,1H3,(H2,24,25,28,29).
What are the key properties of 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 432.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59424811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).