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

C24H22F3N5O3S — CID 58311488

IUPAC(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN[C@@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(O)cc2C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3S/c25-24(26,27)19-9-18(34)3-2-15(19)11-32-20-4-1-14(7-16(20)10-29-32)8-21-22(35)30-23(36-21)31-6-5-28-17(12-31)13-33/h1-4,7-10,17,28,33-34H,5-6,11-13H2/b21-8-/t17-/m1/s1
InChIKeyBLSPMJICNFSXMS-CNSYBHNRSA-N
MW517.53 g/mol
LogP3.05
Rot. Bonds4

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

(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311488) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58311488
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC Name(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN[C@@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(O)cc2C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3S/c25-24(26,27)19-9-18(34)3-2-15(19)11-32-20-4-1-14(7-16(20)10-29-32)8-21-22(35)30-23(36-21)31-6-5-28-17(12-31)13-33/h1-4,7-10,17,28,33-34H,5-6,11-13H2/b21-8-/t17-/m1/s1
InChIKeyBLSPMJICNFSXMS-CNSYBHNRSA-N
XLogP3.05
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311488) is (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN[C@@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(O)cc2C(F)(F)F)c1.
What is the InChIKey of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is BLSPMJICNFSXMS-CNSYBHNRSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c25-24(26,27)19-9-18(34)3-2-15(19)11-32-20-4-1-14(7-16(20)10-29-32)8-21-22(35)30-23(36-21)31-6-5-28-17(12-31)13-33/h1-4,7-10,17,28,33-34H,5-6,11-13H2/b21-8-/t17-/m1/s1.
What are the key properties of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 517.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).