2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole

C23H15F2N3OS — CID 4968376

IUPAC2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESFC(F)Oc1ccc(C=C(c2nc3ccccc3[nH]2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H15F2N3OS/c24-23(25)29-15-11-9-14(10-12-15)13-16(21-26-17-5-1-2-6-18(17)27-21)22-28-19-7-3-4-8-20(19)30-22/h1-13,23H,(H,26,27)
InChIKeyQVKPEGJQGUTDMY-UHFFFAOYSA-N
MW419.46 g/mol
LogP6.36
Rot. Bonds5

About 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole

2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 4968376) has the molecular formula C23H15F2N3OS and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
PubChem CID4968376
Molecular FormulaC23H15F2N3OS
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
SMILESFC(F)Oc1ccc(C=C(c2nc3ccccc3[nH]2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H15F2N3OS/c24-23(25)29-15-11-9-14(10-12-15)13-16(21-26-17-5-1-2-6-18(17)27-21)22-28-19-7-3-4-8-20(19)30-22/h1-13,23H,(H,26,27)
InChIKeyQVKPEGJQGUTDMY-UHFFFAOYSA-N
XLogP6.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole (CID 4968376) is 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole is FC(F)Oc1ccc(C=C(c2nc3ccccc3[nH]2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is QVKPEGJQGUTDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3OS/c24-23(25)29-15-11-9-14(10-12-15)13-16(21-26-17-5-1-2-6-18(17)27-21)22-28-19-7-3-4-8-20(19)30-22/h1-13,23H,(H,26,27).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole?
2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 419.46 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 4968376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).