3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide

C28H17Cl2N3OS2 — CID 154464144

About 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide

3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide (PubChem CID 154464144) has the molecular formula C28H17Cl2N3OS2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
• PubChem CID: 154464144
• Molecular Formula: C28H17Cl2N3OS2
• Molecular Weight: 546.50 g/mol
• Exact Mass: 545.02
• IUPAC Name: 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
• SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)c6ccc(Cl)c(Cl)c6)cc5)sc4c3)sc2c1
• InChI: InChI=1S/C28H17Cl2N3OS2/c1-15-2-10-22-24(12-15)35-28(33-22)18-6-11-23-25(14-18)36-27(32-23)16-3-7-19(8-4-16)31-26(34)17-5-9-20(29)21(30)13-17/h2-14H,1H3,(H,31,34)
• InChIKey: JIGXDDUZDTWDML-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide (CID 154464144) is 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide is Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)c6ccc(Cl)c(Cl)c6)cc5)sc4c3)sc2c1.

What is the InChIKey of 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide?

The InChIKey is JIGXDDUZDTWDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2N3OS2/c1-15-2-10-22-24(12-15)35-28(33-22)18-6-11-23-25(14-18)36-27(32-23)16-3-7-19(8-4-16)31-26(34)17-5-9-20(29)21(30)13-17/h2-14H,1H3,(H,31,34).

What are the key properties of 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide?

3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide has a molecular weight of 546.50 g/mol, XLogP of 9.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 154464144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).