(2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C21H22N2O4S — CID 46259016

IUPAC(2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(C)cc1)S2)OC
InChIInChI=1S/C21H22N2O4S/c1-13-4-6-14(7-5-13)10-18-21(25)23-16-11-15(8-9-17(16)28-18)20(24)22-12-19(26-2)27-3/h4-11,19H,12H2,1-3H3,(H,22,24)(H,23,25)/b18-10+
InChIKeyLEROUYPLUKMHGA-VCHYOVAHSA-N
MW398.48 g/mol
LogP3.43
Rot. Bonds6

About (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46259016) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46259016
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(C)cc1)S2)OC
InChIInChI=1S/C21H22N2O4S/c1-13-4-6-14(7-5-13)10-18-21(25)23-16-11-15(8-9-17(16)28-18)20(24)22-12-19(26-2)27-3/h4-11,19H,12H2,1-3H3,(H,22,24)(H,23,25)/b18-10+
InChIKeyLEROUYPLUKMHGA-VCHYOVAHSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46259016) is (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COC(CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(C)cc1)S2)OC.
What is the InChIKey of (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is LEROUYPLUKMHGA-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-4-6-14(7-5-13)10-18-21(25)23-16-11-15(8-9-17(16)28-18)20(24)22-12-19(26-2)27-3/h4-11,19H,12H2,1-3H3,(H,22,24)(H,23,25)/b18-10+.
What are the key properties of (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2,2-dimethoxyethyl)-2-[(4-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46259016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).