N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide

C27H22N2O2S — CID 30709052

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide (PubChem CID 30709052) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
• PubChem CID: 30709052
• Molecular Formula: C27H22N2O2S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.14
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
• SMILES: Cc1cc(C)c2sc(N(Cc3ccco3)C(=O)c3ccc(-c4ccccc4)cc3)nc2c1
• InChI: InChI=1S/C27H22N2O2S/c1-18-15-19(2)25-24(16-18)28-27(32-25)29(17-23-9-6-14-31-23)26(30)22-12-10-21(11-13-22)20-7-4-3-5-8-20/h3-16H,17H2,1-2H3
• InChIKey: NUJMBCNRWWCLRV-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 46.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide (CID 30709052) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide is Cc1cc(C)c2sc(N(Cc3ccco3)C(=O)c3ccc(-c4ccccc4)cc3)nc2c1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide?

The InChIKey is NUJMBCNRWWCLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c1-18-15-19(2)25-24(16-18)28-27(32-25)29(17-23-9-6-14-31-23)26(30)22-12-10-21(11-13-22)20-7-4-3-5-8-20/h3-16H,17H2,1-2H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide has a molecular weight of 438.55 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide is sourced from PubChem (CID 30709052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).