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

C19H12N2O4S — CID 126111661

IUPAC(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H12N2O4S/c22-19-18(26-17-7-2-1-6-15(17)20-19)11-14-8-9-16(25-14)12-4-3-5-13(10-12)21(23)24/h1-11H,(H,20,22)/b18-11-
InChIKeyIMOBIHZMPZEOHL-WQRHYEAKSA-N
MW364.38 g/mol
LogP4.94
Rot. Bonds3

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

(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126111661) has the molecular formula C19H12N2O4S and a molecular weight of 364.38 g/mol. Its IUPAC name is (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126111661
Molecular FormulaC19H12N2O4S
Molecular Weight364.38 g/mol
Exact Mass364.05
IUPAC Name(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H12N2O4S/c22-19-18(26-17-7-2-1-6-15(17)20-19)11-14-8-9-16(25-14)12-4-3-5-13(10-12)21(23)24/h1-11H,(H,20,22)/b18-11-
InChIKeyIMOBIHZMPZEOHL-WQRHYEAKSA-N
XLogP4.94
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135480912
(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135665801
(5E)-2-(2-fluorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135563067
2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487223
2-(4-hydroxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487218
2-(3,5-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135502522
(5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782318
(5E)-2-(2-methoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844528
(5E)-2-(3,4-dichlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844546
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782314
(5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844530
(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135834289

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one (CID 126111661) is (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is IMOBIHZMPZEOHL-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H12N2O4S/c22-19-18(26-17-7-2-1-6-15(17)20-19)11-14-8-9-16(25-14)12-4-3-5-13(10-12)21(23)24/h1-11H,(H,20,22)/b18-11-.
What are the key properties of (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 364.38 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126111661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).