2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide

C24H28FN3O3S2 — CID 3845045

About 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide

2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide (PubChem CID 3845045) has the molecular formula C24H28FN3O3S2 and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

• Compound Name: 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide
• PubChem CID: 3845045
• Molecular Formula: C24H28FN3O3S2
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.16
• IUPAC Name: 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide
• SMILES: COC(C)(C)CCSc1nc2ccc(NC(=O)C(Cc3ccc(F)cc3)NC(C)=O)cc2s1
• InChI: InChI=1S/C24H28FN3O3S2/c1-15(29)26-20(13-16-5-7-17(25)8-6-16)22(30)27-18-9-10-19-21(14-18)33-23(28-19)32-12-11-24(2,3)31-4/h5-10,14,20H,11-13H2,1-4H3,(H,26,29)(H,27,30)
• InChIKey: BAGTXTPIQCVFOB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide?

The IUPAC name of 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide (CID 3845045) is 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide.

What is the SMILES notation for 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide?

The canonical SMILES for 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide is COC(C)(C)CCSc1nc2ccc(NC(=O)C(Cc3ccc(F)cc3)NC(C)=O)cc2s1.

What is the InChIKey of 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide?

The InChIKey is BAGTXTPIQCVFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S2/c1-15(29)26-20(13-16-5-7-17(25)8-6-16)22(30)27-18-9-10-19-21(14-18)33-23(28-19)32-12-11-24(2,3)31-4/h5-10,14,20H,11-13H2,1-4H3,(H,26,29)(H,27,30).

What are the key properties of 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide?

2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 489.64 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 3845045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).