2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole

C46H51N4S3+ — CID 170355590

About 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole

2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 170355590) has the molecular formula C46H51N4S3+ and a molecular weight of 756.14 g/mol. Its IUPAC name is 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
• PubChem CID: 170355590
• Molecular Formula: C46H51N4S3+
• Molecular Weight: 756.14 g/mol
• Exact Mass: 755.33
• IUPAC Name: 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
• SMILES: C=Cc1ccc(CSc2nnc(SC3=C(/C=C/C4=[N+](CCC)c5ccccc5C4(C)C)CC/C3=C\C=C3\N(CCC)c4ccccc4C3(C)C)s2)cc1
• InChI: InChI=1S/C46H51N4S3/c1-8-29-49-38-17-13-11-15-36(38)45(4,5)40(49)27-25-34-23-24-35(26-28-41-46(6,7)37-16-12-14-18-39(37)50(41)30-9-2)42(34)52-44-48-47-43(53-44)51-31-33-21-19-32(10-3)20-22-33/h10-22,25-28H,3,8-9,23-24,29-31H2,1-2,4-7H3/q+1
• InChIKey: WYGMHGUGLMCMCP-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 32.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.14
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?

The IUPAC name of 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 170355590) is 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole is C=Cc1ccc(CSc2nnc(SC3=C(/C=C/C4=[N+](CCC)c5ccccc5C4(C)C)CC/C3=C\C=C3\N(CCC)c4ccccc4C3(C)C)s2)cc1.

What is the InChIKey of 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?

The InChIKey is WYGMHGUGLMCMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N4S3/c1-8-29-49-38-17-13-11-15-36(38)45(4,5)40(49)27-25-34-23-24-35(26-28-41-46(6,7)37-16-12-14-18-39(37)50(41)30-9-2)42(34)52-44-48-47-43(53-44)51-31-33-21-19-32(10-3)20-22-33/h10-22,25-28H,3,8-9,23-24,29-31H2,1-2,4-7H3/q+1.

What are the key properties of 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?

2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 756.14 g/mol, XLogP of 12.67, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 170355590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).