2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid

C25H22F2N4O4S — CID 87349986

About 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid

2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid (PubChem CID 87349986) has the molecular formula C25H22F2N4O4S and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid
• PubChem CID: 87349986
• Molecular Formula: C25H22F2N4O4S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid
• SMILES: CCNC(=O)Nc1nc2c(F)c(-c3cccc(OC(CC)C(=O)O)c3)cc(-c3ncccc3F)c2s1
• InChI: InChI=1S/C25H22F2N4O4S/c1-3-18(23(32)33)35-14-8-5-7-13(11-14)15-12-16(20-17(26)9-6-10-29-20)22-21(19(15)27)30-25(36-22)31-24(34)28-4-2/h5-12,18H,3-4H2,1-2H3,(H,32,33)(H2,28,30,31,34)
• InChIKey: HFRGPXVZLQJWRV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid?

The IUPAC name of 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid (CID 87349986) is 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid?

The canonical SMILES for 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid is CCNC(=O)Nc1nc2c(F)c(-c3cccc(OC(CC)C(=O)O)c3)cc(-c3ncccc3F)c2s1.

What is the InChIKey of 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid?

The InChIKey is HFRGPXVZLQJWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4S/c1-3-18(23(32)33)35-14-8-5-7-13(11-14)15-12-16(20-17(26)9-6-10-29-20)22-21(19(15)27)30-25(36-22)31-24(34)28-4-2/h5-12,18H,3-4H2,1-2H3,(H,32,33)(H2,28,30,31,34).

What are the key properties of 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid?

2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid has a molecular weight of 512.54 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenoxy]butanoic acid is sourced from PubChem (CID 87349986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).