(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride

C22H20Cl2N4O2S3 — CID 160500999

About (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride (PubChem CID 160500999) has the molecular formula C22H20Cl2N4O2S3 and a molecular weight of 539.54 g/mol. Its IUPAC name is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride
• PubChem CID: 160500999
• Molecular Formula: C22H20Cl2N4O2S3
• Molecular Weight: 539.54 g/mol
• Exact Mass: 538.01
• IUPAC Name: (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride
• SMILES: CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cc(C)on1.[Cl-]
• InChI: InChI=1S/C22H20ClN4O2S3.ClH/c1-4-27-19(11-18-26(7-8-30-18)12-15-9-13(2)29-24-15)32-20(21(27)28)22-25(3)16-6-5-14(23)10-17(16)31-22;/h5-11H,4,12H2,1-3H3;1H/q+1;/p-1/b22-20+
• InChIKey: HGBGIWHEVINSER-QPNALZDCSA-M
• XLogP: 0.42
• TPSA: 55.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride?

The IUPAC name of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride (CID 160500999) is (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride.

What is the SMILES notation for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride?

The canonical SMILES for (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride is CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1cc(C)on1.[Cl-].

What is the InChIKey of (2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride?

The InChIKey is HGBGIWHEVINSER-QPNALZDCSA-M. The full InChI is InChI=1S/C22H20ClN4O2S3.ClH/c1-4-27-19(11-18-26(7-8-30-18)12-15-9-13(2)29-24-15)32-20(21(27)28)22-25(3)16-6-5-14(23)10-17(16)31-22;/h5-11H,4,12H2,1-3H3;1H/q+1;/p-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride?

(2Z,5E)-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride has a molecular weight of 539.54 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 160500999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).