(2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride

C23H20Cl2N4OS2 — CID 135407781

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

(2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 135407781) has the molecular formula C23H20Cl2N4OS2 and a molecular weight of 503.48 g/mol. Its IUPAC name is (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride
• PubChem CID: 135407781
• Molecular Formula: C23H20Cl2N4OS2
• Molecular Weight: 503.48 g/mol
• Exact Mass: 502.05
• IUPAC Name: (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride
• SMILES: CCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-]
• InChI: InChI=1S/C23H20ClN4OS2.ClH/c1-4-28-21(29)20(18-11-9-14-7-5-6-8-16(14)26(18)2)31-23(28)25-22-27(3)17-12-10-15(24)13-19(17)30-22;/h5-13H,4H2,1-3H3;1H/q+1;/p-1/b20-18-
• InChIKey: ARHJKZACYCBUJM-GQQUDWLYSA-M
• XLogP: 2.34
• TPSA: 39.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_J(3)', 'substructure': 'N/A'}, {'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 (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride?

The IUPAC name of (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 135407781) is (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride.

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

The canonical SMILES for (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride is CCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-].

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

The InChIKey is ARHJKZACYCBUJM-GQQUDWLYSA-M. The full InChI is InChI=1S/C23H20ClN4OS2.ClH/c1-4-28-21(29)20(18-11-9-14-7-5-6-8-16(14)26(18)2)31-23(28)25-22-27(3)17-12-10-15(24)13-19(17)30-22;/h5-13H,4H2,1-3H3;1H/q+1;/p-1/b20-18-;.

What are the key properties of (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride?

(2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 503.48 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135407781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).