(2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane

C33H39N2S2+ — CID 157135147

About (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane

(2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane (PubChem CID 157135147) has the molecular formula C33H39N2S2+ and a molecular weight of 527.82 g/mol. Its IUPAC name is (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane
• PubChem CID: 157135147
• Molecular Formula: C33H39N2S2+
• Molecular Weight: 527.82 g/mol
• Exact Mass: 527.25
• IUPAC Name: (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane
• SMILES: C.CCN1/C(=C/C(=C/c2sc3cc(C)c(C)cc3[n+]2CC)Cc2ccccc2)Sc2cc(C)c(C)cc21
• InChI: InChI=1S/C32H35N2S2.CH4/c1-7-33-27-14-21(3)23(5)16-29(27)35-31(33)19-26(18-25-12-10-9-11-13-25)20-32-34(8-2)28-15-22(4)24(6)17-30(28)36-32;/h9-17,19-20H,7-8,18H2,1-6H3;1H4/q+1
• InChIKey: AJNNOJZFYOGUBI-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.82
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane?

The IUPAC name of (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane (CID 157135147) is (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane.

What is the SMILES notation for (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane?

The canonical SMILES for (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane is C.CCN1/C(=C/C(=C/c2sc3cc(C)c(C)cc3[n+]2CC)Cc2ccccc2)Sc2cc(C)c(C)cc21.

What is the InChIKey of (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane?

The InChIKey is AJNNOJZFYOGUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N2S2.CH4/c1-7-33-27-14-21(3)23(5)16-29(27)35-31(33)19-26(18-25-12-10-9-11-13-25)20-32-34(8-2)28-15-22(4)24(6)17-30(28)36-32;/h9-17,19-20H,7-8,18H2,1-6H3;1H4/q+1;.

What are the key properties of (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane?

(2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane has a molecular weight of 527.82 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane is sourced from PubChem (CID 157135147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).