(5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C23H21BrClN5OS — CID 58311621

IUPAC(5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4Br)c3)S2)CC1
InChIInChI=1S/C23H21BrClN5OS/c1-28-6-8-29(9-7-28)23-27-22(31)21(32-23)11-15-2-5-20-17(10-15)13-26-30(20)14-16-3-4-18(25)12-19(16)24/h2-5,10-13H,6-9,14H2,1H3/b21-11-
InChIKeyXSERRBJZNHKHRA-NHDPSOOVSA-N
MW530.88 g/mol
LogP4.72
Rot. Bonds3

About (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 58311621) has the molecular formula C23H21BrClN5OS and a molecular weight of 530.88 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID58311621
Molecular FormulaC23H21BrClN5OS
Molecular Weight530.88 g/mol
Exact Mass529.03
IUPAC Name(5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4Br)c3)S2)CC1
InChIInChI=1S/C23H21BrClN5OS/c1-28-6-8-29(9-7-28)23-27-22(31)21(32-23)11-15-2-5-20-17(10-15)13-26-30(20)14-16-3-4-18(25)12-19(16)24/h2-5,10-13H,6-9,14H2,1H3/b21-11-
InChIKeyXSERRBJZNHKHRA-NHDPSOOVSA-N
XLogP4.72
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 67241551
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 58311736
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 58311689
2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
CID 67248554
(5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
CID 58311765
(5Z)-5-[[1-[[4-cyclopropyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 58311542
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one
CID 67240519
4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
CID 67240386
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 67241182
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one
CID 67241169
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one
CID 76756399
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one
CID 67241377

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 58311621) is (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4Br)c3)S2)CC1.
What is the InChIKey of (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is XSERRBJZNHKHRA-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H21BrClN5OS/c1-28-6-8-29(9-7-28)23-27-22(31)21(32-23)11-15-2-5-20-17(10-15)13-26-30(20)14-16-3-4-18(25)12-19(16)24/h2-5,10-13H,6-9,14H2,1H3/b21-11-.
What are the key properties of (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 530.88 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2-bromo-4-chlorophenyl)methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).