(2Z,5E)-5-(6-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 90385346

About (2Z,5E)-5-(6-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

(2Z,5E)-5-(6-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 90385346) has the molecular formula C22H19ClN3OS4+ and a molecular weight of 505.14 g/mol. Its IUPAC name is (2Z,5E)-5-(6-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: (2Z,5E)-5-(6-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: 90385346
• Molecular Formula: C22H19ClN3OS4+
• Molecular Weight: 505.14 g/mol
• Exact Mass: 504.01
• IUPAC Name: (2Z,5E)-5-(6-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(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1
• 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)16-5-4-15(23)10-17(16)30-22/h4-11,13H,3,12H2,1-2H3/q+1/b22-20+
• InChIKey: CGMRITVLQCBSKV-LSDHQDQOSA-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 (2Z,5E)-5-(6-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 (2Z,5E)-5-(6-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 90385346) is (2Z,5E)-5-(6-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 (2Z,5E)-5-(6-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 (2Z,5E)-5-(6-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(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccsc1.

What is the InChIKey of (2Z,5E)-5-(6-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 CGMRITVLQCBSKV-LSDHQDQOSA-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)16-5-4-15(23)10-17(16)30-22/h4-11,13H,3,12H2,1-2H3/q+1/b22-20+.

What are the key properties of (2Z,5E)-5-(6-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?

(2Z,5E)-5-(6-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 (2Z,5E)-5-(6-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 90385346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).