N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

C14H16N2O4S — CID 3611840

IUPACN-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCOC(CNC(=O)C=C1Sc2ccccc2NC1=O)OC
InChIInChI=1S/C14H16N2O4S/c1-19-13(20-2)8-15-12(17)7-11-14(18)16-9-5-3-4-6-10(9)21-11/h3-7,13H,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyAWTLFKJTACFJPG-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.35
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide

N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (PubChem CID 3611840) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
PubChem CID3611840
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC NameN-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
SMILESCOC(CNC(=O)C=C1Sc2ccccc2NC1=O)OC
InChIInChI=1S/C14H16N2O4S/c1-19-13(20-2)8-15-12(17)7-11-14(18)16-9-5-3-4-6-10(9)21-11/h3-7,13H,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyAWTLFKJTACFJPG-UHFFFAOYSA-N
XLogP1.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methoxy-ethylamino)-1-phenothiazin-10-yl-ethanone
CID 3215288
(2-Oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate
CID 2371061
(2Z)-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-2H-1,4-benzothiazin-3(4H)-one
CID 6110404
(2Z)-N-{3-[butyl(methyl)amino]propyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 16195324
(2Z)-N-butyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 5845692
(2Z)-N-(sec-butyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene)acetamide
CID 15944841
N-(2,2-Dimethoxyethyl)-2-[(2Z)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide
CID 23863719
(2Z)-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide
CID 131841676
N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4093477
N-(3-methoxypropyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide
CID 5200082
N-Cyclopropyl-2-[(2Z)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide
CID 5825627
N-(2,2-Dimethoxyethyl)-2-[(2Z)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide
CID 5875041

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide (CID 3611840) is N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is COC(CNC(=O)C=C1Sc2ccccc2NC1=O)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
The InChIKey is AWTLFKJTACFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-19-13(20-2)8-15-12(17)7-11-14(18)16-9-5-3-4-6-10(9)21-11/h3-7,13H,8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide?
N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide has a molecular weight of 308.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide is sourced from PubChem (CID 3611840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).