sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate

C34H29N4NaO13S6Te — CID 59937652

IUPACsodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate
SMILESCc1cc2c(cc1C)N(CCCS(=O)(=O)[O-])/C(=C/C(c1ccccc1)=c1/s/c(=c3/s/c(=C4/SC(=S)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CS(=O)(=O)O)c1=O)[Te]2.[Na+]
InChIInChI=1S/C34H30N4O13S6Te.Na/c1-17-11-21-22(12-18(17)2)58-23(35(21)9-6-10-56(46,47)48)13-20(19-7-4-3-5-8-19)26-29(43)38(16-57(49,50)51)33(53-26)27-30(44)36(14-24(39)40)32(54-27)28-31(45)37(15-25(41)42)34(52)55-28;/h3-5,7-8,11-13H,6,9-10,14-16H2,1-2H3,(H,39,40)(H,41,42)(H,46,47,48)(H,49,50,51);/q;+1/p-1/b23-13-,26-20-,32-28+,33-27+;
InChIKeyMVMATYRIZPLURZ-NNFBEZOJSA-M
MW1044.61 g/mol
LogP-3.15
Rot. Bonds12

About sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate

sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate (PubChem CID 59937652) has the molecular formula C34H29N4NaO13S6Te and a molecular weight of 1044.61 g/mol. Its IUPAC name is sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate
PubChem CID59937652
Molecular FormulaC34H29N4NaO13S6Te
Molecular Weight1044.61 g/mol
Exact Mass1045.90
IUPAC Namesodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate
SMILESCc1cc2c(cc1C)N(CCCS(=O)(=O)[O-])/C(=C/C(c1ccccc1)=c1/s/c(=c3/s/c(=C4/SC(=S)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CS(=O)(=O)O)c1=O)[Te]2.[Na+]
InChIInChI=1S/C34H30N4O13S6Te.Na/c1-17-11-21-22(12-18(17)2)58-23(35(21)9-6-10-56(46,47)48)13-20(19-7-4-3-5-8-19)26-29(43)38(16-57(49,50)51)33(53-26)27-30(44)36(14-24(39)40)32(54-27)28-31(45)37(15-25(41)42)34(52)55-28;/h3-5,7-8,11-13H,6,9-10,14-16H2,1-2H3,(H,39,40)(H,41,42)(H,46,47,48)(H,49,50,51);/q;+1/p-1/b23-13-,26-20-,32-28+,33-27+;
InChIKeyMVMATYRIZPLURZ-NNFBEZOJSA-M
XLogP-3.15
TPSA253.72 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.61
LogP ≤ 5-3.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 91543081
2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59919317
2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[1-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]butan-2-ylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 59111818
2-[(2E,5E)-5-[3-methyl-5-[1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59919324
2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 173475472
2-[(2E)-5-[1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 58971669
4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid
CID 173475454
3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 22895528
2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59832896
2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 91265909
2-[(2E,5E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[1-[6-(hydroxymethyl)-3,5-dimethyl-1,3-benzothiazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 173495205
2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 59157150

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate (CID 59937652) is sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate is Cc1cc2c(cc1C)N(CCCS(=O)(=O)[O-])/C(=C/C(c1ccccc1)=c1/s/c(=c3/s/c(=C4/SC(=S)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CS(=O)(=O)O)c1=O)[Te]2.[Na+].
What is the InChIKey of sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate?
The InChIKey is MVMATYRIZPLURZ-NNFBEZOJSA-M. The full InChI is InChI=1S/C34H30N4O13S6Te.Na/c1-17-11-21-22(12-18(17)2)58-23(35(21)9-6-10-56(46,47)48)13-20(19-7-4-3-5-8-19)26-29(43)38(16-57(49,50)51)33(53-26)27-30(44)36(14-24(39)40)32(54-27)28-31(45)37(15-25(41)42)34(52)55-28;/h3-5,7-8,11-13H,6,9-10,14-16H2,1-2H3,(H,39,40)(H,41,42)(H,46,47,48)(H,49,50,51);/q;+1/p-1/b23-13-,26-20-,32-28+,33-27+;.
What are the key properties of sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate?
sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate has a molecular weight of 1044.61 g/mol, XLogP of -3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2Z)-2-[(2Z)-2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-5-ylidene]-2-phenylethylidene]-5,6-dimethyl-1,3-benzotellurazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59937652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).