(2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid

C23H18ClF3N4O4S — CID 53355919

About (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid

(2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid (PubChem CID 53355919) has the molecular formula C23H18ClF3N4O4S and a molecular weight of 538.94 g/mol. Its IUPAC name is (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid
• PubChem CID: 53355919
• Molecular Formula: C23H18ClF3N4O4S
• Molecular Weight: 538.94 g/mol
• Exact Mass: 538.07
• IUPAC Name: (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid
• SMILES: CN(C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1)[C@@H](CO)C(=O)O
• InChI: InChI=1S/C23H18ClF3N4O4S/c1-30(18(11-32)21(34)35)22-29-20(33)19(36-22)7-12-2-5-17-14(6-12)9-28-31(17)10-13-3-4-15(24)8-16(13)23(25,26)27/h2-9,18,32H,10-11H2,1H3,(H,34,35)/b19-7-/t18-/m0/s1
• InChIKey: NEGONNRZHGPCEL-CLEFESHVSA-N
• XLogP: 4.10
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.94
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid (CID 53355919) is (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid is CN(C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1)[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid?

The InChIKey is NEGONNRZHGPCEL-CLEFESHVSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4S/c1-30(18(11-32)21(34)35)22-29-20(33)19(36-22)7-12-2-5-17-14(6-12)9-28-31(17)10-13-3-4-15(24)8-16(13)23(25,26)27/h2-9,18,32H,10-11H2,1H3,(H,34,35)/b19-7-/t18-/m0/s1.

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

(2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid has a molecular weight of 538.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 53355919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).