5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole

C23H17N3OS — CID 6089564

IUPAC5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1ccc(/C=C/c2nc3cc(-c4nc5ccccc5[nH]4)ccc3s2)cc1
InChIInChI=1S/C23H17N3OS/c1-27-17-10-6-15(7-11-17)8-13-22-24-20-14-16(9-12-21(20)28-22)23-25-18-4-2-3-5-19(18)26-23/h2-14H,1H3,(H,25,26)/b13-8+
InChIKeyYCYGOFQFLKTCTL-MDWZMJQESA-N
MW383.48 g/mol
LogP6.02
Rot. Bonds4

About 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole

5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 6089564) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole
PubChem CID6089564
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1ccc(/C=C/c2nc3cc(-c4nc5ccccc5[nH]4)ccc3s2)cc1
InChIInChI=1S/C23H17N3OS/c1-27-17-10-6-15(7-11-17)8-13-22-24-20-14-16(9-12-21(20)28-22)23-25-18-4-2-3-5-19(18)26-23/h2-14H,1H3,(H,25,26)/b13-8+
InChIKeyYCYGOFQFLKTCTL-MDWZMJQESA-N
XLogP6.02
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 ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole (CID 6089564) is 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole is COc1ccc(/C=C/c2nc3cc(-c4nc5ccccc5[nH]4)ccc3s2)cc1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is YCYGOFQFLKTCTL-MDWZMJQESA-N. The full InChI is InChI=1S/C23H17N3OS/c1-27-17-10-6-15(7-11-17)8-13-22-24-20-14-16(9-12-21(20)28-22)23-25-18-4-2-3-5-19(18)26-23/h2-14H,1H3,(H,25,26)/b13-8+.
What are the key properties of 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole?
5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 383.48 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6089564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).