chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium

C52H42Cl2N6S5+2 — CID 142997785

About chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium

chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium (PubChem CID 142997785) has the molecular formula C52H42Cl2N6S5+2 and a molecular weight of 982.19 g/mol. Its IUPAC name is chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium
• PubChem CID: 142997785
• Molecular Formula: C52H42Cl2N6S5+2
• Molecular Weight: 982.19 g/mol
• Exact Mass: 980.14
• IUPAC Name: chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium
• SMILES: CCl.CCl.C[n+]1c(/C=C2\C=C(Sc3nnc(SC4=C/C(=C\c5sc6ccccc6[n+]5C)c5ccccc5N4c4ccccc4)s3)N(c3ccccc3)c3ccccc32)sc2ccccc21
• InChI: InChI=1S/C50H36N6S5.2CH3Cl/c1-53-41-25-13-15-27-43(41)57-45(53)29-33-31-47(55(35-17-5-3-6-18-35)39-23-11-9-21-37(33)39)59-49-51-52-50(61-49)60-48-32-34(30-46-54(2)42-26-14-16-28-44(42)58-46)38-22-10-12-24-40(38)56(48)36-19-7-4-8-20-36;2*1-2/h3-32H,1-2H3;2*1H3/q+2
• InChIKey: FJOIOQCBDNAAFI-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 40.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.19
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium?

The IUPAC name of chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium (CID 142997785) is chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium?

The canonical SMILES for chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium is CCl.CCl.C[n+]1c(/C=C2\C=C(Sc3nnc(SC4=C/C(=C\c5sc6ccccc6[n+]5C)c5ccccc5N4c4ccccc4)s3)N(c3ccccc3)c3ccccc32)sc2ccccc21.

What is the InChIKey of chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium?

The InChIKey is FJOIOQCBDNAAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N6S5.2CH3Cl/c1-53-41-25-13-15-27-43(41)57-45(53)29-33-31-47(55(35-17-5-3-6-18-35)39-23-11-9-21-37(33)39)59-49-51-52-50(61-49)60-48-32-34(30-46-54(2)42-26-14-16-28-44(42)58-46)38-22-10-12-24-40(38)56(48)36-19-7-4-8-20-36;2*1-2/h3-32H,1-2H3;2*1H3/q+2;;.

What are the key properties of chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium?

chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium has a molecular weight of 982.19 g/mol, XLogP of 14.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 142997785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).