2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole

C38H23N11S — CID 140977139

IUPAC2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole
SMILESc1ccc2[nH]c(-c3c(-c4cc5ncccc5[nH]4)c(-c4cc5nccc-5[nH]n4)n(-c4nc5ccccc5s4)c3-c3n[nH]c4ccccc34)nc2c1
InChIInChI=1S/C38H23N11S/c1-2-9-21-20(8-1)34(48-45-21)36-33(37-42-22-10-3-4-11-23(22)43-37)32(29-18-27-24(41-29)13-7-16-39-27)35(30-19-28-25(46-47-30)15-17-40-28)49(36)38-44-26-12-5-6-14-31(26)50-38/h1-19,41,46H,(H,42,43)(H,45,48)
InChIKeyBIHUWRKEMJUVBJ-UHFFFAOYSA-N
MW665.75 g/mol
LogP8.61
Rot. Bonds5

About 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole

2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole (PubChem CID 140977139) has the molecular formula C38H23N11S and a molecular weight of 665.75 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole
PubChem CID140977139
Molecular FormulaC38H23N11S
Molecular Weight665.75 g/mol
Exact Mass665.19
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole
SMILESc1ccc2[nH]c(-c3c(-c4cc5ncccc5[nH]4)c(-c4cc5nccc-5[nH]n4)n(-c4nc5ccccc5s4)c3-c3n[nH]c4ccccc34)nc2c1
InChIInChI=1S/C38H23N11S/c1-2-9-21-20(8-1)34(48-45-21)36-33(37-42-22-10-3-4-11-23(22)43-37)32(29-18-27-24(41-29)13-7-16-39-27)35(30-19-28-25(46-47-30)15-17-40-28)49(36)38-44-26-12-5-6-14-31(26)50-38/h1-19,41,46H,(H,42,43)(H,45,48)
InChIKeyBIHUWRKEMJUVBJ-UHFFFAOYSA-N
XLogP8.61
TPSA145.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole (CID 140977139) is 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole is c1ccc2[nH]c(-c3c(-c4cc5ncccc5[nH]4)c(-c4cc5nccc-5[nH]n4)n(-c4nc5ccccc5s4)c3-c3n[nH]c4ccccc34)nc2c1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole?
The InChIKey is BIHUWRKEMJUVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N11S/c1-2-9-21-20(8-1)34(48-45-21)36-33(37-42-22-10-3-4-11-23(22)43-37)32(29-18-27-24(41-29)13-7-16-39-27)35(30-19-28-25(46-47-30)15-17-40-28)49(36)38-44-26-12-5-6-14-31(26)50-38/h1-19,41,46H,(H,42,43)(H,45,48).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole?
2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole has a molecular weight of 665.75 g/mol, XLogP of 8.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-2-(1H-indazol-3-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(1H-pyrrolo[3,2-c]pyridazin-3-yl)pyrrol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 140977139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).