N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C21H21N3O4S — CID 16573730

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIInChI=1S/C21H21N3O4S/c1-23(13-18(25)22-14-7-9-15(28-2)10-8-14)20(27)21-12-11-19(26)24(21)16-5-3-4-6-17(16)29-21/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyIQWMYZXRMNLDIM-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.72
Rot. Bonds5

About N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 16573730) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID16573730
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIInChI=1S/C21H21N3O4S/c1-23(13-18(25)22-14-7-9-15(28-2)10-8-14)20(27)21-12-11-19(26)24(21)16-5-3-4-6-17(16)29-21/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyIQWMYZXRMNLDIM-UHFFFAOYSA-N
XLogP2.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide 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 N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 16573730) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)C23CCC(=O)N2c2ccccc2S3)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is IQWMYZXRMNLDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-23(13-18(25)22-14-7-9-15(28-2)10-8-14)20(27)21-12-11-19(26)24(21)16-5-3-4-6-17(16)29-21/h3-10H,11-13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 16573730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).