[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate

C21H16N2O4S — CID 2357119

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccco4)cc3)sc2c1
InChIInChI=1S/C21H16N2O4S/c1-13-4-9-16-18(11-13)28-20(23-16)14-5-7-15(8-6-14)22-19(24)12-27-21(25)17-3-2-10-26-17/h2-11H,12H2,1H3,(H,22,24)
InChIKeyUQMPQEMJRZIKQF-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.66
Rot. Bonds5

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate (PubChem CID 2357119) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
PubChem CID2357119
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccco4)cc3)sc2c1
InChIInChI=1S/C21H16N2O4S/c1-13-4-9-16-18(11-13)28-20(23-16)14-5-7-15(8-6-14)22-19(24)12-27-21(25)17-3-2-10-26-17/h2-11H,12H2,1H3,(H,22,24)
InChIKeyUQMPQEMJRZIKQF-UHFFFAOYSA-N
XLogP4.66
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate 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 [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate (CID 2357119) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccco4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is UQMPQEMJRZIKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-13-4-9-16-18(11-13)28-20(23-16)14-5-7-15(8-6-14)22-19(24)12-27-21(25)17-3-2-10-26-17/h2-11H,12H2,1H3,(H,22,24).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 2357119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).