(2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid

C25H26FN5O8S3 — CID 162087271

About (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid

(2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid (PubChem CID 162087271) has the molecular formula C25H26FN5O8S3 and a molecular weight of 639.71 g/mol. Its IUPAC name is (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid
• PubChem CID: 162087271
• Molecular Formula: C25H26FN5O8S3
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.09
• IUPAC Name: (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid
• SMILES: NS(=O)(=O)c1nc2ccc(OCc3cn(CC(=O)C[C@H](CS(=O)Cc4cccc(OCCF)c4)C(=O)O)nn3)cc2s1
• InChI: InChI=1S/C25H26FN5O8S3/c26-6-7-38-20-3-1-2-16(8-20)14-41(35)15-17(24(33)34)9-19(32)12-31-11-18(29-30-31)13-39-21-4-5-22-23(10-21)40-25(28-22)42(27,36)37/h1-5,8,10-11,17H,6-7,9,12-15H2,(H,33,34)(H2,27,36,37)/t17-,41?/m1/s1
• InChIKey: TWXGVDAYHVWEIB-IYFPVYGXSA-N
• XLogP: 2.07
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid?

The IUPAC name of (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid (CID 162087271) is (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid?

The canonical SMILES for (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid is NS(=O)(=O)c1nc2ccc(OCc3cn(CC(=O)C[C@H](CS(=O)Cc4cccc(OCCF)c4)C(=O)O)nn3)cc2s1.

What is the InChIKey of (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid?

The InChIKey is TWXGVDAYHVWEIB-IYFPVYGXSA-N. The full InChI is InChI=1S/C25H26FN5O8S3/c26-6-7-38-20-3-1-2-16(8-20)14-41(35)15-17(24(33)34)9-19(32)12-31-11-18(29-30-31)13-39-21-4-5-22-23(10-21)40-25(28-22)42(27,36)37/h1-5,8,10-11,17H,6-7,9,12-15H2,(H,33,34)(H2,27,36,37)/t17-,41?/m1/s1.

What are the key properties of (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid?

(2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid has a molecular weight of 639.71 g/mol, XLogP of 2.07, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 162087271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).