1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone

C27H22N4O2S — CID 58191050

IUPAC1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone
SMILESO=C(Cc1nc2c(C(=O)Cc3nc4c(s3)CCCC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H22N4O2S/c32-22(14-26-30-19-9-3-4-11-24(19)34-26)18-8-5-10-20-27(18)31-25(29-20)13-23(33)21-12-16-6-1-2-7-17(16)15-28-21/h1-2,5-8,10,12,15H,3-4,9,11,13-14H2,(H,29,31)
InChIKeyWZCAGYQKJRSSOA-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.30
Rot. Bonds6

About 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone

1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone (PubChem CID 58191050) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone
PubChem CID58191050
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone
SMILESO=C(Cc1nc2c(C(=O)Cc3nc4c(s3)CCCC4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H22N4O2S/c32-22(14-26-30-19-9-3-4-11-24(19)34-26)18-8-5-10-20-27(18)31-25(29-20)13-23(33)21-12-16-6-1-2-7-17(16)15-28-21/h1-2,5-8,10,12,15H,3-4,9,11,13-14H2,(H,29,31)
InChIKeyWZCAGYQKJRSSOA-UHFFFAOYSA-N
XLogP5.30
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone?
The IUPAC name of 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone (CID 58191050) is 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone.
What is the SMILES notation for 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone?
The canonical SMILES for 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone is O=C(Cc1nc2c(C(=O)Cc3nc4c(s3)CCCC4)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone?
The InChIKey is WZCAGYQKJRSSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c32-22(14-26-30-19-9-3-4-11-24(19)34-26)18-8-5-10-20-27(18)31-25(29-20)13-23(33)21-12-16-6-1-2-7-17(16)15-28-21/h1-2,5-8,10,12,15H,3-4,9,11,13-14H2,(H,29,31).
What are the key properties of 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone?
1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone has a molecular weight of 466.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-3-yl-2-[4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]-1H-benzimidazol-2-yl]ethanone is sourced from PubChem (CID 58191050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).