2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C25H25N3O8S4 — CID 72630073

About 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 72630073) has the molecular formula C25H25N3O8S4 and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 72630073
• Molecular Formula: C25H25N3O8S4
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.05
• IUPAC Name: 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCN1C(=CC=c2sc(=C3SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)Sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H25N3O8S4/c1-4-5-8-26-13-9-14(35-2)15(36-3)10-17(13)38-18(26)7-6-16-22(33)27(11-19(29)30)24(39-16)21-23(34)28(12-20(31)32)25(37)40-21/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: HTEMMYYECYKFCU-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 138.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 72630073) is 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCCCN1C(=CC=c2sc(=C3SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)Sc2cc(OC)c(OC)cc21.

What is the InChIKey of 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HTEMMYYECYKFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O8S4/c1-4-5-8-26-13-9-14(35-2)15(36-3)10-17(13)38-18(26)7-6-16-22(33)27(11-19(29)30)24(39-16)21-23(34)28(12-20(31)32)25(37)40-21/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,29,30)(H,31,32).

What are the key properties of 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 623.76 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 72630073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).