N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C25H19ClN2O4S — CID 46251017

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19ClN2O4S/c26-18-6-2-1-5-17(18)12-23-25(30)28(19-7-3-4-8-22(19)33-23)14-24(29)27-13-16-9-10-20-21(11-16)32-15-31-20/h1-12H,13-15H2,(H,27,29)/b23-12+
InChIKeyGPSIBUOGIPFXAX-FSJBWODESA-N
MW478.96 g/mol
LogP4.86
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46251017) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID46251017
Molecular FormulaC25H19ClN2O4S
Molecular Weight478.96 g/mol
Exact Mass478.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19ClN2O4S/c26-18-6-2-1-5-17(18)12-23-25(30)28(19-7-3-4-8-22(19)33-23)14-24(29)27-13-16-9-10-20-21(11-16)32-15-31-20/h1-12H,13-15H2,(H,27,29)/b23-12+
InChIKeyGPSIBUOGIPFXAX-FSJBWODESA-N
XLogP4.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3541669
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
CID 46251016
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3566891
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 92657358
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250352
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 5017426
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250148
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 4219270
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126239754
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46250905
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3713089

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46251017) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is O=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is GPSIBUOGIPFXAX-FSJBWODESA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c26-18-6-2-1-5-17(18)12-23-25(30)28(19-7-3-4-8-22(19)33-23)14-24(29)27-13-16-9-10-20-21(11-16)32-15-31-20/h1-12H,13-15H2,(H,27,29)/b23-12+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 478.96 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46251017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).