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

C23H24FN3O2S — CID 53362052

IUPAC(2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIInChI=1S/C23H24FN3O2S/c1-2-27-11-5-7-17(27)14-25-22(28)16-9-10-20-19(12-16)26-23(29)21(30-20)13-15-6-3-4-8-18(15)24/h3-4,6,8-10,12-13,17H,2,5,7,11,14H2,1H3,(H,25,28)(H,26,29)/b21-13-/t17-/m1/s1
InChIKeySPCVDRWAFFUROT-OJSPLJLUSA-N
MW425.53 g/mol
LogP4.13
Rot. Bonds5

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

(2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 53362052) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID53362052
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name(2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIInChI=1S/C23H24FN3O2S/c1-2-27-11-5-7-17(27)14-25-22(28)16-9-10-20-19(12-16)26-23(29)21(30-20)13-15-6-3-4-8-18(15)24/h3-4,6,8-10,12-13,17H,2,5,7,11,14H2,1H3,(H,25,28)(H,26,29)/b21-13-/t17-/m1/s1
InChIKeySPCVDRWAFFUROT-OJSPLJLUSA-N
XLogP4.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

Propiomazine
CID 4940
Aceprometazine
CID 26035
Propiomazine Hydrochloride
CID 71802
Apadoline
CID 179334
PfG6PDH inhibitor ML304
CID 56639562
N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 25195469
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-(3-fluorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082266
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
10-ethyl-N~8~-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007820
5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861041

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 53362052) is (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2.
What is the InChIKey of (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is SPCVDRWAFFUROT-OJSPLJLUSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-2-27-11-5-7-17(27)14-25-22(28)16-9-10-20-19(12-16)26-23(29)21(30-20)13-15-6-3-4-8-18(15)24/h3-4,6,8-10,12-13,17H,2,5,7,11,14H2,1H3,(H,25,28)(H,26,29)/b21-13-/t17-/m1/s1.
What are the key properties of (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 53362052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).