(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide

C23H25N3O3S — CID 6262414

IUPAC(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)cc1
InChIInChI=1S/C23H25N3O3S/c1-29-18-7-4-16(5-8-18)14-21-23(28)25-19-15-17(6-9-20(19)30-21)22(27)24-10-13-26-11-2-3-12-26/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,27)(H,25,28)/b21-14+
InChIKeyDNFDEEKAWODGRF-KGENOOAVSA-N
MW423.54 g/mol
LogP3.61
Rot. Bonds6

About (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6262414) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID6262414
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)cc1
InChIInChI=1S/C23H25N3O3S/c1-29-18-7-4-16(5-8-18)14-21-23(28)25-19-15-17(6-9-20(19)30-21)22(27)24-10-13-26-11-2-3-12-26/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,27)(H,25,28)/b21-14+
InChIKeyDNFDEEKAWODGRF-KGENOOAVSA-N
XLogP3.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697020
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4227377
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5068904
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6014182
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373679
N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 171149937
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697023
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
(2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259016

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide (CID 6262414) is (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)cc1.
What is the InChIKey of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is DNFDEEKAWODGRF-KGENOOAVSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-29-18-7-4-16(5-8-18)14-21-23(28)25-19-15-17(6-9-20(19)30-21)22(27)24-10-13-26-11-2-3-12-26/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,27)(H,25,28)/b21-14+.
What are the key properties of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6262414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).