2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole

C35H32N4S — CID 6264647

IUPAC2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
SMILESC(=C/c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1)\c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C35H32N4S/c1-2-4-32-31(3-1)37-34(40-32)16-13-25-8-5-24(6-9-25)7-10-26-11-14-30(15-12-26)39-33(23-36-38-39)35-20-27-17-28(21-35)19-29(18-27)22-35/h1-16,23,27-29H,17-22H2/b10-7+,16-13+
InChIKeyYBTCAVKFGOYFLI-NJKRNUQASA-N
MW540.74 g/mol
LogP8.69
Rot. Bonds6

About 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole

2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 6264647) has the molecular formula C35H32N4S and a molecular weight of 540.74 g/mol. Its IUPAC name is 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
PubChem CID6264647
Molecular FormulaC35H32N4S
Molecular Weight540.74 g/mol
Exact Mass540.23
IUPAC Name2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
SMILESC(=C/c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1)\c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C35H32N4S/c1-2-4-32-31(3-1)37-34(40-32)16-13-25-8-5-24(6-9-25)7-10-26-11-14-30(15-12-26)39-33(23-36-38-39)35-20-27-17-28(21-35)19-29(18-27)22-35/h1-16,23,27-29H,17-22H2/b10-7+,16-13+
InChIKeyYBTCAVKFGOYFLI-NJKRNUQASA-N
XLogP8.69
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole (CID 6264647) is 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole is C(=C/c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1)\c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is YBTCAVKFGOYFLI-NJKRNUQASA-N. The full InChI is InChI=1S/C35H32N4S/c1-2-4-32-31(3-1)37-34(40-32)16-13-25-8-5-24(6-9-25)7-10-26-11-14-30(15-12-26)39-33(23-36-38-39)35-20-27-17-28(21-35)19-29(18-27)22-35/h1-16,23,27-29H,17-22H2/b10-7+,16-13+.
What are the key properties of 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole?
2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 540.74 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[(E)-2-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6264647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).