(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one

C28H30F6N4O3S — CID 11585316

About (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 11585316) has the molecular formula C28H30F6N4O3S and a molecular weight of 616.63 g/mol. Its IUPAC name is (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 11585316
• Molecular Formula: C28H30F6N4O3S
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.19
• IUPAC Name: (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2\SC(N3CCN(CCN(C)C)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C28H30F6N4O3S/c1-36(2)8-9-37-10-12-38(13-11-37)26-35-25(39)24(42-26)15-18-4-7-22(23(14-18)40-3)41-17-19-5-6-20(27(29,30)31)16-21(19)28(32,33)34/h4-7,14-16H,8-13,17H2,1-3H3/b24-15-
• InChIKey: HQAWLJMSDCSWPM-IWIPYMOSSA-N
• XLogP: 5.46
• TPSA: 57.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
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-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one (CID 11585316) is (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N3CCN(CCN(C)C)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is HQAWLJMSDCSWPM-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H30F6N4O3S/c1-36(2)8-9-37-10-12-38(13-11-37)26-35-25(39)24(42-26)15-18-4-7-22(23(14-18)40-3)41-17-19-5-6-20(27(29,30)31)16-21(19)28(32,33)34/h4-7,14-16H,8-13,17H2,1-3H3/b24-15-.

What are the key properties of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one?

(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 616.63 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 11585316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).