2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole

C38H28N2S2 — CID 167017528

About 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole

2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole (PubChem CID 167017528) has the molecular formula C38H28N2S2 and a molecular weight of 576.79 g/mol. Its IUPAC name is 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole
• PubChem CID: 167017528
• Molecular Formula: C38H28N2S2
• Molecular Weight: 576.79 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole
• SMILES: C1=CC(c2cc(-c3ccccc3)cc(-c3ccc(C4Nc5ccccc5S4)cc3)c2)CC=C1c1nc2ccccc2s1
• InChI: InChI=1S/C38H28N2S2/c1-2-8-25(9-3-1)30-22-31(26-14-18-28(19-15-26)37-39-33-10-4-6-12-35(33)41-37)24-32(23-30)27-16-20-29(21-17-27)38-40-34-11-5-7-13-36(34)42-38/h1-16,18-24,27,37,39H,17H2
• InChIKey: QGYUSYOGFJQYID-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.79
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole (CID 167017528) is 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole is C1=CC(c2cc(-c3ccccc3)cc(-c3ccc(C4Nc5ccccc5S4)cc3)c2)CC=C1c1nc2ccccc2s1.

What is the InChIKey of 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole?

The InChIKey is QGYUSYOGFJQYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2S2/c1-2-8-25(9-3-1)30-22-31(26-14-18-28(19-15-26)37-39-33-10-4-6-12-35(33)41-37)24-32(23-30)27-16-20-29(21-17-27)38-40-34-11-5-7-13-36(34)42-38/h1-16,18-24,27,37,39H,17H2.

What are the key properties of 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole?

2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole has a molecular weight of 576.79 g/mol, XLogP of 10.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 167017528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).