2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid

C20H18ClF2N3O4S2 — CID 145039281

About 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid

2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid (PubChem CID 145039281) has the molecular formula C20H18ClF2N3O4S2 and a molecular weight of 501.96 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid
• PubChem CID: 145039281
• Molecular Formula: C20H18ClF2N3O4S2
• Molecular Weight: 501.96 g/mol
• Exact Mass: 501.04
• IUPAC Name: 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid
• SMILES: O=C(O)CNCCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)Nc2nccs2)cc1F
• InChI: InChI=1S/C20H18ClF2N3O4S2/c21-13-3-4-16(12(8-13)2-1-5-24-11-19(27)28)30-17-9-15(23)18(10-14(17)22)32(29)26-20-25-6-7-31-20/h3-4,6-10,24H,1-2,5,11H2,(H,25,26)(H,27,28)
• InChIKey: OBENESILYITKRW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.96
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid?

The IUPAC name of 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid (CID 145039281) is 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid.

What is the SMILES notation for 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid?

The canonical SMILES for 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid is O=C(O)CNCCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)Nc2nccs2)cc1F.

What is the InChIKey of 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid?

The InChIKey is OBENESILYITKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O4S2/c21-13-3-4-16(12(8-13)2-1-5-24-11-19(27)28)30-17-9-15(23)18(10-14(17)22)32(29)26-20-25-6-7-31-20/h3-4,6-10,24H,1-2,5,11H2,(H,25,26)(H,27,28).

What are the key properties of 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid?

2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid has a molecular weight of 501.96 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid is sourced from PubChem (CID 145039281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).