2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid

C21H14ClF3N4O3S — CID 123403200

About 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid

2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid (PubChem CID 123403200) has the molecular formula C21H14ClF3N4O3S and a molecular weight of 494.88 g/mol. Its IUPAC name is 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid
• PubChem CID: 123403200
• Molecular Formula: C21H14ClF3N4O3S
• Molecular Weight: 494.88 g/mol
• Exact Mass: 494.04
• IUPAC Name: 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid
• SMILES: O=C(O)CNc1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1
• InChI: InChI=1S/C21H14ClF3N4O3S/c22-13-3-1-11(15(7-13)21(23,24)25)6-14(10-2-4-16-12(5-10)8-27-29-16)18-19(32)28-20(33-18)26-9-17(30)31/h1-8,32H,9H2,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: MTZLZUOQDBIJRC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.88
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid?

The IUPAC name of 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid (CID 123403200) is 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid is O=C(O)CNc1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1.

What is the InChIKey of 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid?

The InChIKey is MTZLZUOQDBIJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3S/c22-13-3-1-11(15(7-13)21(23,24)25)6-14(10-2-4-16-12(5-10)8-27-29-16)18-19(32)28-20(33-18)26-9-17(30)31/h1-8,32H,9H2,(H,26,28)(H,27,29)(H,30,31).

What are the key properties of 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid?

2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid has a molecular weight of 494.88 g/mol, XLogP of 5.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]acetic acid is sourced from PubChem (CID 123403200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).