disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride

C108H140Cl6F4N10Na2O21S6 — CID 176543184

IUPACdisodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride
SMILESCC1(C)CC2=NC(C(=O)[O-])CSC2=C(Nc2ccc(F)cc2)C1.CCO.CCO.CCOC(=O)C1CSC2=C(CC(C)(C)C=C2Cl)N1.CCOC(=O)C1CSC2=C(CC(C)(C)C=C2Cl)N1.CCOC(=O)C1CSC2=C(CC(C)(C)CC2=O)N1.CCOC(=O)C1CSC2=C(Nc3ccc(F)cc3)CC(C)(C)CC2=N1.CCOC(=O)C1CSC2=C(Nc3ccc(F)cc3)CC(C)(C)CC2=N1.Cl.Cl.Nc1ccc(F)cc1.O=C(Cl)C(=O)Cl.O=C=O.[C-]#[O+].[Na+].[Na+].[OH-]
InChIInChI=1S/2C19H23FN2O2S.C17H19FN2O2S.2C13H18ClNO2S.C13H19NO3S.C6H6FN.C2Cl2O2.2C2H6O.CO2.CO.2ClH.2Na.H2O/c2*1-4-24-18(23)16-11-25-17-14(9-19(2,3)10-15(17)22-16)21-13-7-5-12(20)6-8-13;1-17(2)7-12(19-11-5-3-10(18)4-6-11)15-13(8-17)20-14(9-23-15)16(21)22;2*1-4-17-12(16)10-7-18-11-8(14)5-13(2,3)6-9(11)15-10;1-4-17-12(16)9-7-18-11-8(14-9)5-13(2,3)6-10(11)15;7-5-1-3-6(8)4-2-5;3-1(5)2(4)6;2*1-2-3;2-1-3;1-2;;;;;/h2*5-8,16,21H,4,9-11H2,1-3H3;3-6,14,19H,7-9H2,1-2H3,(H,21,22);2*5,10,15H,4,6-7H2,1-3H3;9,14H,4-7H2,1-3H3;1-4H,8H2;;2*3H,2H2,1H3;;;2*1H;;;1H2/q;;;;;;;;;;;;;;2*+1;/p-2
InChIKeyMYUPGTXBXHYLAO-UHFFFAOYSA-L
MW2441.45 g/mol
LogP15.22
Rot. Bonds18

About disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride

disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride (PubChem CID 176543184) has the molecular formula C108H140Cl6F4N10Na2O21S6 and a molecular weight of 2441.45 g/mol. Its IUPAC name is disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride.

Molecular Properties

Compound Namedisodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride
PubChem CID176543184
Molecular FormulaC108H140Cl6F4N10Na2O21S6
Molecular Weight2441.45 g/mol
Exact Mass2436.64
IUPAC Namedisodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride
SMILESCC1(C)CC2=NC(C(=O)[O-])CSC2=C(Nc2ccc(F)cc2)C1.CCO.CCO.CCOC(=O)C1CSC2=C(CC(C)(C)C=C2Cl)N1.CCOC(=O)C1CSC2=C(CC(C)(C)C=C2Cl)N1.CCOC(=O)C1CSC2=C(CC(C)(C)CC2=O)N1.CCOC(=O)C1CSC2=C(Nc3ccc(F)cc3)CC(C)(C)CC2=N1.CCOC(=O)C1CSC2=C(Nc3ccc(F)cc3)CC(C)(C)CC2=N1.Cl.Cl.Nc1ccc(F)cc1.O=C(Cl)C(=O)Cl.O=C=O.[C-]#[O+].[Na+].[Na+].[OH-]
InChIInChI=1S/2C19H23FN2O2S.C17H19FN2O2S.2C13H18ClNO2S.C13H19NO3S.C6H6FN.C2Cl2O2.2C2H6O.CO2.CO.2ClH.2Na.H2O/c2*1-4-24-18(23)16-11-25-17-14(9-19(2,3)10-15(17)22-16)21-13-7-5-12(20)6-8-13;1-17(2)7-12(19-11-5-3-10(18)4-6-11)15-13(8-17)20-14(9-23-15)16(21)22;2*1-4-17-12(16)10-7-18-11-8(14)5-13(2,3)6-9(11)15-10;1-4-17-12(16)9-7-18-11-8(14-9)5-13(2,3)6-10(11)15;7-5-1-3-6(8)4-2-5;3-1(5)2(4)6;2*1-2-3;2-1-3;1-2;;;;;/h2*5-8,16,21H,4,9-11H2,1-3H3;3-6,14,19H,7-9H2,1-2H3,(H,21,22);2*5,10,15H,4,6-7H2,1-3H3;9,14H,4-7H2,1-3H3;1-4H,8H2;;2*3H,2H2,1H3;;;2*1H;;;1H2/q;;;;;;;;;;;;;;2*+1;/p-2
InChIKeyMYUPGTXBXHYLAO-UHFFFAOYSA-L
XLogP15.22
TPSA482.62 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002441.45
LogP ≤ 515.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride?
The IUPAC name of disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride (CID 176543184) is disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride.
What is the SMILES notation for disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride?
The canonical SMILES for disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride is CC1(C)CC2=NC(C(=O)[O-])CSC2=C(Nc2ccc(F)cc2)C1.CCO.CCO.CCOC(=O)C1CSC2=C(CC(C)(C)C=C2Cl)N1.CCOC(=O)C1CSC2=C(CC(C)(C)C=C2Cl)N1.CCOC(=O)C1CSC2=C(CC(C)(C)CC2=O)N1.CCOC(=O)C1CSC2=C(Nc3ccc(F)cc3)CC(C)(C)CC2=N1.CCOC(=O)C1CSC2=C(Nc3ccc(F)cc3)CC(C)(C)CC2=N1.Cl.Cl.Nc1ccc(F)cc1.O=C(Cl)C(=O)Cl.O=C=O.[C-]#[O+].[Na+].[Na+].[OH-].
What is the InChIKey of disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride?
The InChIKey is MYUPGTXBXHYLAO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H23FN2O2S.C17H19FN2O2S.2C13H18ClNO2S.C13H19NO3S.C6H6FN.C2Cl2O2.2C2H6O.CO2.CO.2ClH.2Na.H2O/c2*1-4-24-18(23)16-11-25-17-14(9-19(2,3)10-15(17)22-16)21-13-7-5-12(20)6-8-13;1-17(2)7-12(19-11-5-3-10(18)4-6-11)15-13(8-17)20-14(9-23-15)16(21)22;2*1-4-17-12(16)10-7-18-11-8(14)5-13(2,3)6-9(11)15-10;1-4-17-12(16)9-7-18-11-8(14-9)5-13(2,3)6-10(11)15;7-5-1-3-6(8)4-2-5;3-1(5)2(4)6;2*1-2-3;2-1-3;1-2;;;;;/h2*5-8,16,21H,4,9-11H2,1-3H3;3-6,14,19H,7-9H2,1-2H3,(H,21,22);2*5,10,15H,4,6-7H2,1-3H3;9,14H,4-7H2,1-3H3;1-4H,8H2;;2*3H,2H2,1H3;;;2*1H;;;1H2/q;;;;;;;;;;;;;;2*+1;/p-2.
What are the key properties of disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride?
disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride has a molecular weight of 2441.45 g/mol, XLogP of 15.22, 18 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;carbon dioxide;carbon monoxide;ethanol;bis(ethyl 8-chloro-6,6-dimethyl-2,3,4,5-tetrahydro-1,4-benzothiazine-3-carboxylate);ethyl 6,6-dimethyl-8-oxo-3,4,5,7-tetrahydro-2H-1,4-benzothiazine-3-carboxylate;bis(ethyl 8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate);4-fluoroaniline;8-(4-fluoroanilino)-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate;oxalyl dichloride;hydroxide;dihydrochloride is sourced from PubChem (CID 176543184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).