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

C23H22N3O2S3+ — CID 59037721

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

(5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 59037721) has the molecular formula C23H22N3O2S3+ and a molecular weight of 468.65 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 59037721
• Molecular Formula: C23H22N3O2S3+
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.09
• IUPAC Name: (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2sc3ccccc3[n+]2CC)s/c(=C2\Sc3ccc(O)cc3N2C)c1=O
• InChI: InChI=1S/C23H21N3O2S3/c1-4-25-15-8-6-7-9-17(15)29-19(25)13-20-26(5-2)22(28)21(31-20)23-24(3)16-12-14(27)10-11-18(16)30-23/h6-13H,4-5H2,1-3H3/p+1/b23-21-
• InChIKey: ZSLCKNWTOQNYSD-LNVKXUELSA-O
• XLogP: 3.29
• TPSA: 49.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 59037721) is (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCn1c(=Cc2sc3ccccc3[n+]2CC)s/c(=C2\Sc3ccc(O)cc3N2C)c1=O.

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

The InChIKey is ZSLCKNWTOQNYSD-LNVKXUELSA-O. The full InChI is InChI=1S/C23H21N3O2S3/c1-4-25-15-8-6-7-9-17(15)29-19(25)13-20-26(5-2)22(28)21(31-20)23-24(3)16-12-14(27)10-11-18(16)30-23/h6-13H,4-5H2,1-3H3/p+1/b23-21-.

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

(5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 468.65 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 59037721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).