(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide

C22H24N2O3S — CID 46089846

IUPAC(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESCCN(CC)C(=O)/C=C1/Sc2ccccc2N(Cc2cccc(OC)c2)C1=O
InChIInChI=1S/C22H24N2O3S/c1-4-23(5-2)21(25)14-20-22(26)24(18-11-6-7-12-19(18)28-20)15-16-9-8-10-17(13-16)27-3/h6-14H,4-5,15H2,1-3H3/b20-14+
InChIKeyNLORKFXFKQCGHO-XSFVSMFZSA-N
MW396.51 g/mol
LogP4.09
Rot. Bonds6

About (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide

(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (PubChem CID 46089846) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
PubChem CID46089846
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESCCN(CC)C(=O)/C=C1/Sc2ccccc2N(Cc2cccc(OC)c2)C1=O
InChIInChI=1S/C22H24N2O3S/c1-4-23(5-2)21(25)14-20-22(26)24(18-11-6-7-12-19(18)28-20)15-16-9-8-10-17(13-16)27-3/h6-14H,4-5,15H2,1-3H3/b20-14+
InChIKeyNLORKFXFKQCGHO-XSFVSMFZSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The IUPAC name of (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (CID 46089846) is (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The canonical SMILES for (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is CCN(CC)C(=O)/C=C1/Sc2ccccc2N(Cc2cccc(OC)c2)C1=O.
What is the InChIKey of (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The InChIKey is NLORKFXFKQCGHO-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-23(5-2)21(25)14-20-22(26)24(18-11-6-7-12-19(18)28-20)15-16-9-8-10-17(13-16)27-3/h6-14H,4-5,15H2,1-3H3/b20-14+.
What are the key properties of (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide has a molecular weight of 396.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is sourced from PubChem (CID 46089846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).