2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole

C31H20N6S — CID 141133691

IUPAC2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2ccc(-c3nc4ccccc4[nH]3)c(-c3n[nH]c4ccccc34)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C31H20N6S/c1-2-9-22-19(8-1)29(37-36-22)27-20(30-33-23-10-3-4-11-24(23)34-30)16-15-18(21-13-7-17-32-21)28(27)31-35-25-12-5-6-14-26(25)38-31/h1-17,32H,(H,33,34)(H,36,37)
InChIKeyIIGBDXHWQRAWFP-UHFFFAOYSA-N
MW508.61 g/mol
LogP8.05
Rot. Bonds4

About 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole

2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 141133691) has the molecular formula C31H20N6S and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID141133691
Molecular FormulaC31H20N6S
Molecular Weight508.61 g/mol
Exact Mass508.15
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2ccc(-c3nc4ccccc4[nH]3)c(-c3n[nH]c4ccccc34)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C31H20N6S/c1-2-9-22-19(8-1)29(37-36-22)27-20(30-33-23-10-3-4-11-24(23)34-30)16-15-18(21-13-7-17-32-21)28(27)31-35-25-12-5-6-14-26(25)38-31/h1-17,32H,(H,33,34)(H,36,37)
InChIKeyIIGBDXHWQRAWFP-UHFFFAOYSA-N
XLogP8.05
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole (CID 141133691) is 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole is c1c[nH]c(-c2ccc(-c3nc4ccccc4[nH]3)c(-c3n[nH]c4ccccc34)c2-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is IIGBDXHWQRAWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N6S/c1-2-9-22-19(8-1)29(37-36-22)27-20(30-33-23-10-3-4-11-24(23)34-30)16-15-18(21-13-7-17-32-21)28(27)31-35-25-12-5-6-14-26(25)38-31/h1-17,32H,(H,33,34)(H,36,37).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole?
2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 508.61 g/mol, XLogP of 8.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 141133691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).