4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide

C21H19N3O2S — CID 31722234

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)Nc2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C21H19N3O2S/c1-13-3-4-14(2)24(13)17-8-5-15(6-9-17)21(26)22-16-7-10-19-18(11-16)23-20(25)12-27-19/h3-11H,12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyWIDXTPFALYXVBH-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.39
Rot. Bonds3

About 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide (PubChem CID 31722234) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
PubChem CID31722234
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)Nc2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C21H19N3O2S/c1-13-3-4-14(2)24(13)17-8-5-15(6-9-17)21(26)22-16-7-10-19-18(11-16)23-20(25)12-27-19/h3-11H,12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyWIDXTPFALYXVBH-UHFFFAOYSA-N
XLogP4.39
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-pyrrol-1-ylbenzamide
CID 35875201
3,5-dimethyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 37015182
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 37014872
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 86839354
2-oxo-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1H-pyridine-4-carboxamide
CID 103763504
N-[4-(ethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55753946
N-(4-morpholin-4-ylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7922294
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
3-fluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 35874940
N-[4-(4-methylphenoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7980632
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(prop-2-enoylamino)benzamide
CID 167886727
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenoxybenzamide
CID 35875024

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide (CID 31722234) is 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide?
The InChIKey is WIDXTPFALYXVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13-3-4-14(2)24(13)17-8-5-15(6-9-17)21(26)22-16-7-10-19-18(11-16)23-20(25)12-27-19/h3-11H,12H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide has a molecular weight of 377.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide is sourced from PubChem (CID 31722234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).