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

C23H24N2O4S — CID 92505074

IUPAC(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2\Sc3ccc(C(=O)NC[C@H]4CCCO4)cc3N(C)C2=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-25-19-13-16(22(26)24-14-18-4-3-11-29-18)7-10-20(19)30-21(23(25)27)12-15-5-8-17(28-2)9-6-15/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,24,26)/b21-12-/t18-/m1/s1
InChIKeyNWUNURGLQOWCMF-UZQMFHLOSA-N
MW424.52 g/mol
LogP3.71
Rot. Bonds5

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

(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide (PubChem CID 92505074) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide
PubChem CID92505074
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2\Sc3ccc(C(=O)NC[C@H]4CCCO4)cc3N(C)C2=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-25-19-13-16(22(26)24-14-18-4-3-11-29-18)7-10-20(19)30-21(23(25)27)12-15-5-8-17(28-2)9-6-15/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,24,26)/b21-12-/t18-/m1/s1
InChIKeyNWUNURGLQOWCMF-UZQMFHLOSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5068904
(2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250115
2-[(3-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5087000
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
(2Z)-N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250350
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92657017
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657160
4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46372908
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide (CID 92505074) is (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2\Sc3ccc(C(=O)NC[C@H]4CCCO4)cc3N(C)C2=O)cc1.
What is the InChIKey of (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide?
The InChIKey is NWUNURGLQOWCMF-UZQMFHLOSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-25-19-13-16(22(26)24-14-18-4-3-11-29-18)7-10-20(19)30-21(23(25)27)12-15-5-8-17(28-2)9-6-15/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,24,26)/b21-12-/t18-/m1/s1.
What are the key properties of (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide?
(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92505074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).