2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole

C32H30ClN2S2+ — CID 72519787

About 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole

2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole (PubChem CID 72519787) has the molecular formula C32H30ClN2S2+ and a molecular weight of 542.19 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole
• PubChem CID: 72519787
• Molecular Formula: C32H30ClN2S2+
• Molecular Weight: 542.19 g/mol
• Exact Mass: 541.15
• IUPAC Name: 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole
• SMILES: Cc1ccc2c(c1)SC(=CC1=CC(=Cc3sc4cc(C)ccc4[n+]3C)CC(c3ccc(Cl)cc3)C1)N2C
• InChI: InChI=1S/C32H30ClN2S2/c1-20-5-11-27-29(13-20)36-31(34(27)3)18-22-15-23(17-25(16-22)24-7-9-26(33)10-8-24)19-32-35(4)28-12-6-21(2)14-30(28)37-32/h5-15,18-19,25H,16-17H2,1-4H3/q+1
• InChIKey: NCXVLWYRRYEGSE-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.19
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole?

The IUPAC name of 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole (CID 72519787) is 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole is Cc1ccc2c(c1)SC(=CC1=CC(=Cc3sc4cc(C)ccc4[n+]3C)CC(c3ccc(Cl)cc3)C1)N2C.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole?

The InChIKey is NCXVLWYRRYEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN2S2/c1-20-5-11-27-29(13-20)36-31(34(27)3)18-22-15-23(17-25(16-22)24-7-9-26(33)10-8-24)19-32-35(4)28-12-6-21(2)14-30(28)37-32/h5-15,18-19,25H,16-17H2,1-4H3/q+1.

What are the key properties of 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole?

2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole has a molecular weight of 542.19 g/mol, XLogP of 8.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 72519787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).