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

C15H9BrN2O4S — CID 126113711

IUPAC(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H9BrN2O4S/c16-9-5-8(14(19)11(7-9)18(21)22)6-13-15(20)17-10-3-1-2-4-12(10)23-13/h1-7,19H,(H,17,20)/b13-6-
InChIKeyRLBFALAINGRDCH-MLPAPPSSSA-N
MW393.22 g/mol
LogP4.15
Rot. Bonds2

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

(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 126113711) has the molecular formula C15H9BrN2O4S and a molecular weight of 393.22 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID126113711
Molecular FormulaC15H9BrN2O4S
Molecular Weight393.22 g/mol
Exact Mass391.95
IUPAC Name(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S/C1=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H9BrN2O4S/c16-9-5-8(14(19)11(7-9)18(21)22)6-13-15(20)17-10-3-1-2-4-12(10)23-13/h1-7,19H,(H,17,20)/b13-6-
InChIKeyRLBFALAINGRDCH-MLPAPPSSSA-N
XLogP4.15
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.15
H-Bond Donors ≤ 52
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

(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 171983375
(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126108876
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
(2Z)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126102477
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870227
(3E)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 6363126
(2Z)-2-[(4,5-dibromofuran-2-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126109071
(5E)-5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870401
5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2844824
(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126111661
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one (CID 126113711) is (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S/C1=C\c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is RLBFALAINGRDCH-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H9BrN2O4S/c16-9-5-8(14(19)11(7-9)18(21)22)6-13-15(20)17-10-3-1-2-4-12(10)23-13/h1-7,19H,(H,17,20)/b13-6-.
What are the key properties of (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one?
(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 393.22 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126113711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).