sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C31H28N3NaO12S3 — CID 87692376

IUPACsodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCN(C(=O)COCC(=O)ON1C(=O)CCC1=O)c1ccc2c(c1)S/C(=C/C=C/C=C1/C(=O)c3ccccc3S1(=O)=O)N2CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C31H29N3O12S3.Na/c1-32(28(37)18-45-19-30(38)46-34-26(35)13-14-27(34)36)20-11-12-22-23(17-20)47-29(33(22)15-6-16-48(40,41)42)10-5-4-9-25-31(39)21-7-2-3-8-24(21)49(25,43)44;/h2-5,7-12,17H,6,13-16,18-19H2,1H3,(H,40,41,42);/q;+1/p-1/b5-4+,25-9-,29-10+;
InChIKeyDZVGRQFSDQFURA-OIAGJUHUSA-M
MW753.76 g/mol
LogP-0.92
Rot. Bonds12

About sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 87692376) has the molecular formula C31H28N3NaO12S3 and a molecular weight of 753.76 g/mol. Its IUPAC name is sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID87692376
Molecular FormulaC31H28N3NaO12S3
Molecular Weight753.76 g/mol
Exact Mass753.07
IUPAC Namesodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESCN(C(=O)COCC(=O)ON1C(=O)CCC1=O)c1ccc2c(c1)S/C(=C/C=C/C=C1/C(=O)c3ccccc3S1(=O)=O)N2CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C31H29N3O12S3.Na/c1-32(28(37)18-45-19-30(38)46-34-26(35)13-14-27(34)36)20-11-12-22-23(17-20)47-29(33(22)15-6-16-48(40,41)42)10-5-4-9-25-31(39)21-7-2-3-8-24(21)49(25,43)44;/h2-5,7-12,17H,6,13-16,18-19H2,1H3,(H,40,41,42);/q;+1/p-1/b5-4+,25-9-,29-10+;
InChIKeyDZVGRQFSDQFURA-OIAGJUHUSA-M
XLogP-0.92
TPSA204.87 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.76
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 87692376) is sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CN(C(=O)COCC(=O)ON1C(=O)CCC1=O)c1ccc2c(c1)S/C(=C/C=C/C=C1/C(=O)c3ccccc3S1(=O)=O)N2CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is DZVGRQFSDQFURA-OIAGJUHUSA-M. The full InChI is InChI=1S/C31H29N3O12S3.Na/c1-32(28(37)18-45-19-30(38)46-34-26(35)13-14-27(34)36)20-11-12-22-23(17-20)47-29(33(22)15-6-16-48(40,41)42)10-5-4-9-25-31(39)21-7-2-3-8-24(21)49(25,43)44;/h2-5,7-12,17H,6,13-16,18-19H2,1H3,(H,40,41,42);/q;+1/p-1/b5-4+,25-9-,29-10+;.
What are the key properties of sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 753.76 g/mol, XLogP of -0.92, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2E)-6-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]-methylamino]-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 87692376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).