4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile

C28H14N4S3 — CID 101255029

About 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile

4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile (PubChem CID 101255029) has the molecular formula C28H14N4S3 and a molecular weight of 502.65 g/mol. Its IUPAC name is 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
• PubChem CID: 101255029
• Molecular Formula: C28H14N4S3
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.04
• IUPAC Name: 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc3cc4nc(-c5ccc(-c6nc7ccccc7s6)cc5)sc4cc3s2)cc1
• InChI: InChI=1S/C28H14N4S3/c29-15-16-5-7-17(8-6-16)27-31-21-13-22-25(14-24(21)34-27)35-28(32-22)19-11-9-18(10-12-19)26-30-20-3-1-2-4-23(20)33-26/h1-14H
• InChIKey: OTWULLCODFEKMO-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 62.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile?

The IUPAC name of 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile (CID 101255029) is 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile.

What is the SMILES notation for 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile?

The canonical SMILES for 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile is N#Cc1ccc(-c2nc3cc4nc(-c5ccc(-c6nc7ccccc7s6)cc5)sc4cc3s2)cc1.

What is the InChIKey of 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile?

The InChIKey is OTWULLCODFEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4S3/c29-15-16-5-7-17(8-6-16)27-31-21-13-22-25(14-24(21)34-27)35-28(32-22)19-11-9-18(10-12-19)26-30-20-3-1-2-4-23(20)33-26/h1-14H.

What are the key properties of 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile?

4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile has a molecular weight of 502.65 g/mol, XLogP of 8.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile is sourced from PubChem (CID 101255029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).