2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide

C22H22N2O4S — CID 5068904

IUPAC2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(C=C2Sc3ccc(C(=O)NCC4CCCO4)cc3NC2=O)cc1
InChIInChI=1S/C22H22N2O4S/c1-27-16-7-4-14(5-8-16)11-20-22(26)24-18-12-15(6-9-19(18)29-20)21(25)23-13-17-3-2-10-28-17/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyOBSMYSPACMLIKG-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.69
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide

2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 5068904) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID5068904
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(C=C2Sc3ccc(C(=O)NCC4CCCO4)cc3NC2=O)cc1
InChIInChI=1S/C22H22N2O4S/c1-27-16-7-4-14(5-8-16)11-20-22(26)24-18-12-15(6-9-19(18)29-20)21(25)23-13-17-3-2-10-28-17/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyOBSMYSPACMLIKG-UHFFFAOYSA-N
XLogP3.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.69
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

2-[(3-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5087000
(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide
CID 92505074
4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46372908
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6262414
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697023
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373799
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
(2Z)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46258995
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide (CID 5068904) is 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(C=C2Sc3ccc(C(=O)NCC4CCCO4)cc3NC2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is OBSMYSPACMLIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-16-7-4-14(5-8-16)11-20-22(26)24-18-12-15(6-9-19(18)29-20)21(25)23-13-17-3-2-10-28-17/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5068904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).