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

C24H19Cl2F3N4O3S — CID 58311512

IUPAC(5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCO[C@H](CO)C2)S/C1=C\c1ccc2c(c1)c(Cl)nn2Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H19Cl2F3N4O3S/c25-15-3-2-14(18(9-15)24(27,28)29)10-33-19-4-1-13(7-17(19)21(26)31-33)8-20-22(35)30-23(37-20)32-5-6-36-16(11-32)12-34/h1-4,7-9,16,34H,5-6,10-12H2/b20-8-/t16-/m0/s1
InChIKeyMXLBJLHMBQPQOM-AAOXPJKVSA-N
MW571.41 g/mol
LogP5.07
Rot. Bonds4

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

(5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 58311512) has the molecular formula C24H19Cl2F3N4O3S and a molecular weight of 571.41 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
PubChem CID58311512
Molecular FormulaC24H19Cl2F3N4O3S
Molecular Weight571.41 g/mol
Exact Mass570.05
IUPAC Name(5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCO[C@H](CO)C2)S/C1=C\c1ccc2c(c1)c(Cl)nn2Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H19Cl2F3N4O3S/c25-15-3-2-14(18(9-15)24(27,28)29)10-33-19-4-1-13(7-17(19)21(26)31-33)8-20-22(35)30-23(37-20)32-5-6-36-16(11-32)12-34/h1-4,7-9,16,34H,5-6,10-12H2/b20-8-/t16-/m0/s1
InChIKeyMXLBJLHMBQPQOM-AAOXPJKVSA-N
XLogP5.07
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one (CID 58311512) is (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCO[C@H](CO)C2)S/C1=C\c1ccc2c(c1)c(Cl)nn2Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?
The InChIKey is MXLBJLHMBQPQOM-AAOXPJKVSA-N. The full InChI is InChI=1S/C24H19Cl2F3N4O3S/c25-15-3-2-14(18(9-15)24(27,28)29)10-33-19-4-1-13(7-17(19)21(26)31-33)8-20-22(35)30-23(37-20)32-5-6-36-16(11-32)12-34/h1-4,7-9,16,34H,5-6,10-12H2/b20-8-/t16-/m0/s1.
What are the key properties of (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?
(5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 571.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).