(5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one

C27H30ClN5O2S — CID 58311612

About (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 58311612) has the molecular formula C27H30ClN5O2S and a molecular weight of 524.09 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 58311612
• Molecular Formula: C27H30ClN5O2S
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.18
• IUPAC Name: (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one
• SMILES: C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(C)(C)O)cc4Cl)c3)S2)C[C@H](C)N1
• InChI: InChI=1S/C27H30ClN5O2S/c1-16-13-32(14-17(2)30-16)26-31-25(34)24(36-26)10-18-5-8-23-20(9-18)12-29-33(23)15-19-6-7-21(11-22(19)28)27(3,4)35/h5-12,16-17,30,35H,13-15H2,1-4H3/b24-10-/t16-,17+
• InChIKey: NGQYMJDJCPYITA-MLROBQRVSA-N
• XLogP: 4.62
• TPSA: 82.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one (CID 58311612) is (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(C)(C)O)cc4Cl)c3)S2)C[C@H](C)N1.

What is the InChIKey of (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is NGQYMJDJCPYITA-MLROBQRVSA-N. The full InChI is InChI=1S/C27H30ClN5O2S/c1-16-13-32(14-17(2)30-16)26-31-25(34)24(36-26)10-18-5-8-23-20(9-18)12-29-33(23)15-19-6-7-21(11-22(19)28)27(3,4)35/h5-12,16-17,30,35H,13-15H2,1-4H3/b24-10-/t16-,17+.

What are the key properties of (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one?

(5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 524.09 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).