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

C20H18ClF2N3O3S2 — CID 135160441

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

2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid (PubChem CID 135160441) has the molecular formula C20H18ClF2N3O3S2 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid
• PubChem CID: 135160441
• Molecular Formula: C20H18ClF2N3O3S2
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.04
• IUPAC Name: 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid
• SMILES: O=C(O)CNCCCc1cc(Cl)ccc1Oc1cc(F)c(SNc2cscn2)cc1F
• InChI: InChI=1S/C20H18ClF2N3O3S2/c21-13-3-4-16(12(6-13)2-1-5-24-9-20(27)28)29-17-7-15(23)18(8-14(17)22)31-26-19-10-30-11-25-19/h3-4,6-8,10-11,24,26H,1-2,5,9H2,(H,27,28)
• InChIKey: LULIQBOZHWCYKO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid (CID 135160441) is 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid.

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

The canonical SMILES for 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid is O=C(O)CNCCCc1cc(Cl)ccc1Oc1cc(F)c(SNc2cscn2)cc1F.

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

The InChIKey is LULIQBOZHWCYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3S2/c21-13-3-4-16(12(6-13)2-1-5-24-9-20(27)28)29-17-7-15(23)18(8-14(17)22)31-26-19-10-30-11-25-19/h3-4,6-8,10-11,24,26H,1-2,5,9H2,(H,27,28).

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

2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid has a molecular weight of 485.97 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-4-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid is sourced from PubChem (CID 135160441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).