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

C26H22F6N4O3S — CID 58311708

IUPAC(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
SMILESCc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(/C=C3\SC(N4CCO[C@H](CO)C4)=NC3=O)cc12
InChIInChI=1S/C26H22F6N4O3S/c1-14-19-8-15(9-22-23(38)33-24(40-22)35-6-7-39-18(12-35)13-37)2-5-21(19)36(34-14)11-16-3-4-17(25(27,28)29)10-20(16)26(30,31)32/h2-5,8-10,18,37H,6-7,11-13H2,1H3/b22-9-/t18-/m0/s1
InChIKeyKXDKYNVMCYBLEV-VNLNYSPOSA-N
MW584.54 g/mol
LogP5.09
Rot. Bonds4

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 58311708) has the molecular formula C26H22F6N4O3S and a molecular weight of 584.54 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
PubChem CID58311708
Molecular FormulaC26H22F6N4O3S
Molecular Weight584.54 g/mol
Exact Mass584.13
IUPAC Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one
SMILESCc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(/C=C3\SC(N4CCO[C@H](CO)C4)=NC3=O)cc12
InChIInChI=1S/C26H22F6N4O3S/c1-14-19-8-15(9-22-23(38)33-24(40-22)35-6-7-39-18(12-35)13-37)2-5-21(19)36(34-14)11-16-3-4-17(25(27,28)29)10-20(16)26(30,31)32/h2-5,8-10,18,37H,6-7,11-13H2,1H3/b22-9-/t18-/m0/s1
InChIKeyKXDKYNVMCYBLEV-VNLNYSPOSA-N
XLogP5.09
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.09
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-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one (CID 58311708) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one is Cc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(/C=C3\SC(N4CCO[C@H](CO)C4)=NC3=O)cc12.
What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?
The InChIKey is KXDKYNVMCYBLEV-VNLNYSPOSA-N. The full InChI is InChI=1S/C26H22F6N4O3S/c1-14-19-8-15(9-22-23(38)33-24(40-22)35-6-7-39-18(12-35)13-37)2-5-21(19)36(34-14)11-16-3-4-17(25(27,28)29)10-20(16)26(30,31)32/h2-5,8-10,18,37H,6-7,11-13H2,1H3/b22-9-/t18-/m0/s1.
What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one?
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 584.54 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).