(5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

C26H27N4O3S5+ — CID 135776391

About (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (PubChem CID 135776391) has the molecular formula C26H27N4O3S5+ and a molecular weight of 603.86 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 135776391
• Molecular Formula: C26H27N4O3S5+
• Molecular Weight: 603.86 g/mol
• Exact Mass: 603.07
• IUPAC Name: (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=c2s/c(=C\c3sc(C=C4Sc5ccccc5N4CC)[n+](CC)c3O)c(=O)n2CC)SC1=S
• InChI: InChI=1S/C26H26N4O3S5/c1-5-27-15-11-9-10-12-16(15)35-19(27)14-20-28(6-2)22(31)17(36-20)13-18-23(32)29(7-3)25(37-18)21-24(33)30(8-4)26(34)38-21/h9-14H,5-8H2,1-4H3/p+1
• InChIKey: MPGPENUEEDHCAH-UHFFFAOYSA-O
• XLogP: 3.75
• TPSA: 69.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.86
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (CID 135776391) is (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)C(=c2s/c(=C\c3sc(C=C4Sc5ccccc5N4CC)[n+](CC)c3O)c(=O)n2CC)SC1=S.

What is the InChIKey of (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is MPGPENUEEDHCAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O3S5/c1-5-27-15-11-9-10-12-16(15)35-19(27)14-20-28(6-2)22(31)17(36-20)13-18-23(32)29(7-3)25(37-18)21-24(33)30(8-4)26(34)38-21/h9-14H,5-8H2,1-4H3/p+1.

What are the key properties of (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

(5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 603.86 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-5-[[3-ethyl-2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxy-1,3-thiazol-3-ium-5-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135776391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).