5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H19ClN3OS4+ — CID 123454525

About 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 123454525) has the molecular formula C22H19ClN3OS4+ and a molecular weight of 505.14 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 123454525
• Molecular Formula: C22H19ClN3OS4+
• Molecular Weight: 505.14 g/mol
• Exact Mass: 504.01
• IUPAC Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2scc[n+]2Cc2ccsc2)sc(=C2Sc3ccc(Cl)cc3N2C)c1=O
• InChI: InChI=1S/C22H19ClN3OS4/c1-3-26-19(11-18-25(7-9-29-18)12-14-6-8-28-13-14)31-20(21(26)27)22-24(2)16-10-15(23)4-5-17(16)30-22/h4-11,13H,3,12H2,1-2H3/q+1
• InChIKey: UGXCGSBDYYEHNI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 29.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.14
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
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 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 123454525) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2scc[n+]2Cc2ccsc2)sc(=C2Sc3ccc(Cl)cc3N2C)c1=O.

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

The InChIKey is UGXCGSBDYYEHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN3OS4/c1-3-26-19(11-18-25(7-9-29-18)12-14-6-8-28-13-14)31-20(21(26)27)22-24(2)16-10-15(23)4-5-17(16)30-22/h4-11,13H,3,12H2,1-2H3/q+1.

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

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 505.14 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123454525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).