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

C23H18ClF3N4O4S — CID 123158767

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

(2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid (PubChem CID 123158767) has the molecular formula C23H18ClF3N4O4S and a molecular weight of 538.94 g/mol. Its IUPAC name is (2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid
• PubChem CID: 123158767
• Molecular Formula: C23H18ClF3N4O4S
• Molecular Weight: 538.94 g/mol
• Exact Mass: 538.07
• IUPAC Name: (2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid
• SMILES: CN(c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1)[C@@H](CO)C(=O)O
• InChI: InChI=1S/C23H18ClF3N4O4S/c1-31(18(10-32)21(34)35)22-29-20(33)19(36-22)15(11-3-5-17-13(6-11)9-28-30-17)7-12-2-4-14(24)8-16(12)23(25,26)27/h2-9,18,32-33H,10H2,1H3,(H,28,30)(H,34,35)/t18-/m0/s1
• InChIKey: GXWHNKQJRYVOQO-SFHVURJKSA-N
• XLogP: 4.87
• TPSA: 122.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.94
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid (CID 123158767) is (2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid is CN(c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1)[C@@H](CO)C(=O)O.

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

The InChIKey is GXWHNKQJRYVOQO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4S/c1-31(18(10-32)21(34)35)22-29-20(33)19(36-22)15(11-3-5-17-13(6-11)9-28-30-17)7-12-2-4-14(24)8-16(12)23(25,26)27/h2-9,18,32-33H,10H2,1H3,(H,28,30)(H,34,35)/t18-/m0/s1.

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

(2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid has a molecular weight of 538.94 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 123158767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).