(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one

C21H18N2OS — CID 126103856

IUPAC(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1cc(/C=C2\Sc3ccccc3NC2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N2OS/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-20-21(24)22-18-10-6-7-11-19(18)25-20/h3-13H,1-2H3,(H,22,24)/b20-13-
InChIKeyIUIIQXVWWFEROG-MOSHPQCFSA-N
MW346.45 g/mol
LogP5.18
Rot. Bonds2

About (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one

(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126103856) has the molecular formula C21H18N2OS and a molecular weight of 346.45 g/mol. Its IUPAC name is (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126103856
Molecular FormulaC21H18N2OS
Molecular Weight346.45 g/mol
Exact Mass346.11
IUPAC Name(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCc1cc(/C=C2\Sc3ccccc3NC2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N2OS/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-20-21(24)22-18-10-6-7-11-19(18)25-20/h3-13H,1-2H3,(H,22,24)/b20-13-
InChIKeyIUIIQXVWWFEROG-MOSHPQCFSA-N
XLogP5.18
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one
CID 964191
5-[(2-methyl-1,5-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2898053
(5Z)-2-(2-chlorophenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135498867
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136689306
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135637512
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136689327
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6154742
(5Z)-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357210
(2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one
CID 6514498
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365101
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1364131

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one (CID 126103856) is (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one is Cc1cc(/C=C2\Sc3ccccc3NC2=O)c(C)n1-c1ccccc1.
What is the InChIKey of (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is IUIIQXVWWFEROG-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-20-21(24)22-18-10-6-7-11-19(18)25-20/h3-13H,1-2H3,(H,22,24)/b20-13-.
What are the key properties of (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 346.45 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126103856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).