(5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one

C24H20BrF3N4O3S — CID 58311763

About (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one

(5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 58311763) has the molecular formula C24H20BrF3N4O3S and a molecular weight of 581.41 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
• PubChem CID: 58311763
• Molecular Formula: C24H20BrF3N4O3S
• Molecular Weight: 581.41 g/mol
• Exact Mass: 580.04
• IUPAC Name: (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCO[C@@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(Br)cc2C(F)(F)F)c1
• InChI: InChI=1S/C24H20BrF3N4O3S/c25-17-3-2-15(19(9-17)24(26,27)28)11-32-20-4-1-14(7-16(20)10-29-32)8-21-22(34)30-23(36-21)31-5-6-35-18(12-31)13-33/h1-4,7-10,18,33H,5-6,11-13H2/b21-8-/t18-/m1/s1
• InChIKey: XKXYAJKYIBBNLQ-CEVOVPAXSA-N
• XLogP: 4.53
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.41
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one (CID 58311763) is (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCO[C@@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(Br)cc2C(F)(F)F)c1.

What is the InChIKey of (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?

The InChIKey is XKXYAJKYIBBNLQ-CEVOVPAXSA-N. The full InChI is InChI=1S/C24H20BrF3N4O3S/c25-17-3-2-15(19(9-17)24(26,27)28)11-32-20-4-1-14(7-16(20)10-29-32)8-21-22(34)30-23(36-21)31-5-6-35-18(12-31)13-33/h1-4,7-10,18,33H,5-6,11-13H2/b21-8-/t18-/m1/s1.

What are the key properties of (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?

(5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 581.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).