3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C31H29N3O12S3 — CID 173137927

About 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 173137927) has the molecular formula C31H29N3O12S3 and a molecular weight of 731.78 g/mol. Its IUPAC name is 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 173137927
• Molecular Formula: C31H29N3O12S3
• Molecular Weight: 731.78 g/mol
• Exact Mass: 731.09
• IUPAC Name: 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: O=C(CNc1ccc2c(c1)SC(=CC=CC=C1C(=O)c3ccccc3S1(=O)=O)N2CCCS(=O)(=O)O)COCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C31H29N3O12S3/c35-21(18-45-19-30(38)46-34-27(36)12-13-28(34)37)17-32-20-10-11-23-24(16-20)47-29(33(23)14-5-15-48(40,41)42)9-4-3-8-26-31(39)22-6-1-2-7-25(22)49(26,43)44/h1-4,6-11,16,32H,5,12-15,17-19H2,(H,40,41,42)
• InChIKey: HVIJPUSNTNUUQX-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 210.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.78
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 173137927) is 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=C(CNc1ccc2c(c1)SC(=CC=CC=C1C(=O)c3ccccc3S1(=O)=O)N2CCCS(=O)(=O)O)COCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is HVIJPUSNTNUUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O12S3/c35-21(18-45-19-30(38)46-34-27(36)12-13-28(34)37)17-32-20-10-11-23-24(16-20)47-29(33(23)14-5-15-48(40,41)42)9-4-3-8-26-31(39)22-6-1-2-7-25(22)49(26,43)44/h1-4,6-11,16,32H,5,12-15,17-19H2,(H,40,41,42).

What are the key properties of 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 731.78 g/mol, XLogP of 2.43, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 173137927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).