[4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate

C18H14N2O6S — CID 71488741

IUPAC[4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate
SMILESCOc1ccc2c(c1)S/C(=C\c1ccc(OC(=O)C[N+](=O)[O-])cc1)C(=O)N2
InChIInChI=1S/C18H14N2O6S/c1-25-13-6-7-14-15(9-13)27-16(18(22)19-14)8-11-2-4-12(5-3-11)26-17(21)10-20(23)24/h2-9H,10H2,1H3,(H,19,22)/b16-8-
InChIKeyGLBHAEMZOIPEEZ-PXNMLYILSA-N
MW386.39 g/mol
LogP2.96
Rot. Bonds5

About [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate

[4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate (PubChem CID 71488741) has the molecular formula C18H14N2O6S and a molecular weight of 386.39 g/mol. Its IUPAC name is [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate.

Molecular Properties

Compound Name[4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate
PubChem CID71488741
Molecular FormulaC18H14N2O6S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name[4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate
SMILESCOc1ccc2c(c1)S/C(=C\c1ccc(OC(=O)C[N+](=O)[O-])cc1)C(=O)N2
InChIInChI=1S/C18H14N2O6S/c1-25-13-6-7-14-15(9-13)27-16(18(22)19-14)8-11-2-4-12(5-3-11)26-17(21)10-20(23)24/h2-9H,10H2,1H3,(H,19,22)/b16-8-
InChIKeyGLBHAEMZOIPEEZ-PXNMLYILSA-N
XLogP2.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(Z)-(7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzoate
CID 6212794
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate
CID 130222606
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
7-[(2,6-dimethoxyphenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 71078441
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373799
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 3100835
2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5068904
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
[4-[(Z)-[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 89253067
[4-[[7-[(2,6-dimethylphenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
CID 123900730
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6262414

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate?
The IUPAC name of [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate (CID 71488741) is [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate.
What is the SMILES notation for [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate?
The canonical SMILES for [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate is COc1ccc2c(c1)S/C(=C\c1ccc(OC(=O)C[N+](=O)[O-])cc1)C(=O)N2.
What is the InChIKey of [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate?
The InChIKey is GLBHAEMZOIPEEZ-PXNMLYILSA-N. The full InChI is InChI=1S/C18H14N2O6S/c1-25-13-6-7-14-15(9-13)27-16(18(22)19-14)8-11-2-4-12(5-3-11)26-17(21)10-20(23)24/h2-9H,10H2,1H3,(H,19,22)/b16-8-.
What are the key properties of [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate?
[4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate has a molecular weight of 386.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(7-methoxy-3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl] 2-nitroacetate is sourced from PubChem (CID 71488741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).