(5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride

C25H23ClN4OS2 — CID 158752076

About (5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride

(5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride (PubChem CID 158752076) has the molecular formula C25H23ClN4OS2 and a molecular weight of 495.07 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
• PubChem CID: 158752076
• Molecular Formula: C25H23ClN4OS2
• Molecular Weight: 495.07 g/mol
• Exact Mass: 494.10
• IUPAC Name: (5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride
• SMILES: CCN1C(=O)/C(=C/C=C2/C=Cc3ccccc3N2C)SC1=Nc1sc2ccccc2[n+]1C.[Cl-]
• InChI: InChI=1S/C25H23N4OS2.ClH/c1-4-29-23(30)22(16-15-18-14-13-17-9-5-6-10-19(17)27(18)2)32-25(29)26-24-28(3)20-11-7-8-12-21(20)31-24;/h5-16H,4H2,1-3H3;1H/q+1;/p-1/b18-15-,22-16-
• InChIKey: HHCZEBRSSZJEEN-CZBOPDHESA-M
• XLogP: 2.24
• TPSA: 39.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.07
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride (CID 158752076) is (5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride.

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

The canonical SMILES for (5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride is CCN1C(=O)/C(=C/C=C2/C=Cc3ccccc3N2C)SC1=Nc1sc2ccccc2[n+]1C.[Cl-].

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

The InChIKey is HHCZEBRSSZJEEN-CZBOPDHESA-M. The full InChI is InChI=1S/C25H23N4OS2.ClH/c1-4-29-23(30)22(16-15-18-14-13-17-9-5-6-10-19(17)27(18)2)32-25(29)26-24-28(3)20-11-7-8-12-21(20)31-24;/h5-16H,4H2,1-3H3;1H/q+1;/p-1/b18-15-,22-16-;.

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

(5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride has a molecular weight of 495.07 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-[(2Z)-2-(1-methylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 158752076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).