3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole

C32H21N3S — CID 6406877

IUPAC3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole
SMILESc1ccc(-c2cc(-c3c(-c4ccccc4)cn4c3sc3ccccc34)c(-c3ccccc3)nn2)cc1
InChIInChI=1S/C32H21N3S/c1-4-12-22(13-5-1)26-21-35-28-18-10-11-19-29(28)36-32(35)30(26)25-20-27(23-14-6-2-7-15-23)33-34-31(25)24-16-8-3-9-17-24/h1-21H
InChIKeyPUNJCFOKWVKTHQ-UHFFFAOYSA-N
MW479.61 g/mol
LogP8.61
Rot. Bonds4

About 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole

3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole (PubChem CID 6406877) has the molecular formula C32H21N3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole
PubChem CID6406877
Molecular FormulaC32H21N3S
Molecular Weight479.61 g/mol
Exact Mass479.15
IUPAC Name3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole
SMILESc1ccc(-c2cc(-c3c(-c4ccccc4)cn4c3sc3ccccc34)c(-c3ccccc3)nn2)cc1
InChIInChI=1S/C32H21N3S/c1-4-12-22(13-5-1)26-21-35-28-18-10-11-19-29(28)36-32(35)30(26)25-20-27(23-14-6-2-7-15-23)33-34-31(25)24-16-8-3-9-17-24/h1-21H
InChIKeyPUNJCFOKWVKTHQ-UHFFFAOYSA-N
XLogP8.61
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole (CID 6406877) is 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole is c1ccc(-c2cc(-c3c(-c4ccccc4)cn4c3sc3ccccc34)c(-c3ccccc3)nn2)cc1.
What is the InChIKey of 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole?
The InChIKey is PUNJCFOKWVKTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3S/c1-4-12-22(13-5-1)26-21-35-28-18-10-11-19-29(28)36-32(35)30(26)25-20-27(23-14-6-2-7-15-23)33-34-31(25)24-16-8-3-9-17-24/h1-21H.
What are the key properties of 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole?
3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole has a molecular weight of 479.61 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diphenylpyridazin-4-yl)-2-phenylpyrrolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 6406877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).