[2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C23H25N3O4S — CID 4312027

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIInChI=1S/C23H25N3O4S/c1-3-25(4-2)17-11-9-16(10-12-17)24-20(27)15-30-22(29)23-14-13-21(28)26(23)18-7-5-6-8-19(18)31-23/h5-12H,3-4,13-15H2,1-2H3,(H,24,27)
InChIKeyRGGSGZGFAUHMRW-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.64
Rot. Bonds7

About [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 4312027) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID4312027
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIInChI=1S/C23H25N3O4S/c1-3-25(4-2)17-11-9-16(10-12-17)24-20(27)15-30-22(29)23-14-13-21(28)26(23)18-7-5-6-8-19(18)31-23/h5-12H,3-4,13-15H2,1-2H3,(H,24,27)
InChIKeyRGGSGZGFAUHMRW-UHFFFAOYSA-N
XLogP3.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-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-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 4312027) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CCN(CC)c1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is RGGSGZGFAUHMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-25(4-2)17-11-9-16(10-12-17)24-20(27)15-30-22(29)23-14-13-21(28)26(23)18-7-5-6-8-19(18)31-23/h5-12H,3-4,13-15H2,1-2H3,(H,24,27).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 4312027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).