N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C21H23N3O4S2 — CID 16573811

IUPACN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C23CCC(=O)N2c2ccccc2S3)c1C
InChIInChI=1S/C21H23N3O4S2/c1-13-11-15(30(27,28)23(3)4)12-16(14(13)2)22-20(26)21-10-9-19(25)24(21)17-7-5-6-8-18(17)29-21/h5-8,11-12H,9-10H2,1-4H3,(H,22,26)
InChIKeyMLRVWBWMRAGKLW-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.12
Rot. Bonds4

About N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 16573811) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID16573811
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C23CCC(=O)N2c2ccccc2S3)c1C
InChIInChI=1S/C21H23N3O4S2/c1-13-11-15(30(27,28)23(3)4)12-16(14(13)2)22-20(26)21-10-9-19(25)24(21)17-7-5-6-8-18(17)29-21/h5-8,11-12H,9-10H2,1-4H3,(H,22,26)
InChIKeyMLRVWBWMRAGKLW-UHFFFAOYSA-N
XLogP3.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[methyl(phenyl)sulfamoyl]phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573752
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 26007804
(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 27698851
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573706
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
N-(4-acetyl-1,3-thiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55457240
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 112816984
N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573795
(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51535561
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687275
N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573751

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 16573811) is N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C23CCC(=O)N2c2ccccc2S3)c1C.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is MLRVWBWMRAGKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-13-11-15(30(27,28)23(3)4)12-16(14(13)2)22-20(26)21-10-9-19(25)24(21)17-7-5-6-8-18(17)29-21/h5-8,11-12H,9-10H2,1-4H3,(H,22,26).
What are the key properties of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 16573811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).