2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide

C25H26N2O2S2 — CID 16939020

About 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide

2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16939020) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 16939020
• Molecular Formula: C25H26N2O2S2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCSc1ccc(CC(=O)N(Cc2ccco2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C25H26N2O2S2/c1-4-30-20-12-10-18(11-13-20)15-23(28)27(16-19-7-6-14-29-19)25-26-24-21(17(2)3)8-5-9-22(24)31-25/h5-14,17H,4,15-16H2,1-3H3
• InChIKey: HABXRDOPRTYMQG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 46.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide (CID 16939020) is 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide is CCSc1ccc(CC(=O)N(Cc2ccco2)c2nc3c(C(C)C)cccc3s2)cc1.

What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is HABXRDOPRTYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-4-30-20-12-10-18(11-13-20)15-23(28)27(16-19-7-6-14-29-19)25-26-24-21(17(2)3)8-5-9-22(24)31-25/h5-14,17H,4,15-16H2,1-3H3.

What are the key properties of 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?

2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 450.63 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16939020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).