(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C23H25N3O2S — CID 46374334

IUPAC(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCC1CCCN1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIInChI=1S/C23H25N3O2S/c1-2-18-9-6-12-26(18)15-24-22(27)17-10-11-20-19(14-17)25-23(28)21(29-20)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,18H,2,6,9,12,15H2,1H3,(H,24,27)(H,25,28)/b21-13-
InChIKeyVCUIYULEBNLWBE-BKUYFWCQSA-N
MW407.54 g/mol
LogP4.33
Rot. Bonds5

About (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46374334) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46374334
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCC1CCCN1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIInChI=1S/C23H25N3O2S/c1-2-18-9-6-12-26(18)15-24-22(27)17-10-11-20-19(14-17)25-23(28)21(29-20)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,18H,2,6,9,12,15H2,1H3,(H,24,27)(H,25,28)/b21-13-
InChIKeyVCUIYULEBNLWBE-BKUYFWCQSA-N
XLogP4.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373679
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697278
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
(2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 46374321
(2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374326
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46374334) is (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCC1CCCN1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2.
What is the InChIKey of (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is VCUIYULEBNLWBE-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-2-18-9-6-12-26(18)15-24-22(27)17-10-11-20-19(14-17)25-23(28)21(29-20)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,18H,2,6,9,12,15H2,1H3,(H,24,27)(H,25,28)/b21-13-.
What are the key properties of (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).