ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate

C21H16N2O4S — CID 52904818

IUPACethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccccc2CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C21H16N2O4S/c1-2-27-21(26)17-12-28-18(22-17)14-8-4-3-7-13(14)11-23-19(24)15-9-5-6-10-16(15)20(23)25/h3-10,12H,2,11H2,1H3
InChIKeyPUCUXYWHISIZAG-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 52904818) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
PubChem CID52904818
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Nameethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccccc2CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C21H16N2O4S/c1-2-27-21(26)17-12-28-18(22-17)14-8-4-3-7-13(14)11-23-19(24)15-9-5-6-10-16(15)20(23)25/h3-10,12H,2,11H2,1H3
InChIKeyPUCUXYWHISIZAG-UHFFFAOYSA-N
XLogP3.78
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51146422
ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane
CID 145166995
ethyl 2-(1-methylindol-2-yl)-1,3-thiazole-4-carboxylate
CID 131875535
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605544
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 67071923
ethyl 2-(4-ethoxynaphthalen-1-yl)-1,3-thiazole-4-carboxylate;N-methylmethanamine
CID 70160605
ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
CID 178053172
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate (CID 52904818) is ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccccc2CN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PUCUXYWHISIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-2-27-21(26)17-12-28-18(22-17)14-8-4-3-7-13(14)11-23-19(24)15-9-5-6-10-16(15)20(23)25/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 52904818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).