2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C24H25N3O6S4 — CID 158602464

About 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 158602464) has the molecular formula C24H25N3O6S4 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 158602464
• Molecular Formula: C24H25N3O6S4
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.06
• IUPAC Name: 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1C(=C/C(C)=c2/s/c(=C3\SC(=S)N(CC(=O)O)C3=O)n(CC)c2=O)Sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C24H25N3O6S4/c1-6-25-13-9-14(32-4)15(33-5)10-16(13)35-17(25)8-12(3)19-21(30)26(7-2)23(36-19)20-22(31)27(11-18(28)29)24(34)37-20/h8-10H,6-7,11H2,1-5H3,(H,28,29)/b17-8?,19-12+,23-20-
• InChIKey: HVURYNCNIGAPAI-ISKMYJADSA-N
• XLogP: 2.64
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 158602464) is 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCN1C(=C/C(C)=c2/s/c(=C3\SC(=S)N(CC(=O)O)C3=O)n(CC)c2=O)Sc2cc(OC)c(OC)cc21.

What is the InChIKey of 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HVURYNCNIGAPAI-ISKMYJADSA-N. The full InChI is InChI=1S/C24H25N3O6S4/c1-6-25-13-9-14(32-4)15(33-5)10-16(13)35-17(25)8-12(3)19-21(30)26(7-2)23(36-19)20-22(31)27(11-18(28)29)24(34)37-20/h8-10H,6-7,11H2,1-5H3,(H,28,29)/b17-8?,19-12+,23-20-.

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

2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 579.75 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(5E)-3-ethyl-5-[1-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 158602464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).