2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole

C23H17N3OS — CID 6263369

IUPAC2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1cccc(/C=C(\c2nc3ccccc3[nH]2)c2nc3ccccc3s2)c1
InChIInChI=1S/C23H17N3OS/c1-27-16-8-6-7-15(13-16)14-17(22-24-18-9-2-3-10-19(18)25-22)23-26-20-11-4-5-12-21(20)28-23/h2-14H,1H3,(H,24,25)/b17-14+
InChIKeySHONYTWEFSVERN-SAPNQHFASA-N
MW383.48 g/mol
LogP5.77
Rot. Bonds4

About 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole

2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 6263369) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole
PubChem CID6263369
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1cccc(/C=C(\c2nc3ccccc3[nH]2)c2nc3ccccc3s2)c1
InChIInChI=1S/C23H17N3OS/c1-27-16-8-6-7-15(13-16)14-17(22-24-18-9-2-3-10-19(18)25-22)23-26-20-11-4-5-12-21(20)28-23/h2-14H,1H3,(H,24,25)/b17-14+
InChIKeySHONYTWEFSVERN-SAPNQHFASA-N
XLogP5.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole (CID 6263369) is 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole is COc1cccc(/C=C(\c2nc3ccccc3[nH]2)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is SHONYTWEFSVERN-SAPNQHFASA-N. The full InChI is InChI=1S/C23H17N3OS/c1-27-16-8-6-7-15(13-16)14-17(22-24-18-9-2-3-10-19(18)25-22)23-26-20-11-4-5-12-21(20)28-23/h2-14H,1H3,(H,24,25)/b17-14+.
What are the key properties of 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole?
2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 383.48 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6263369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).