(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one

C28H29F6N3O3S — CID 11642883

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C28H29F6N3O3S/c1-3-4-9-36-10-12-37(13-11-36)26-35-25(38)24(41-26)15-18-5-8-22(23(14-18)39-2)40-17-19-6-7-20(27(29,30)31)16-21(19)28(32,33)34/h5-8,14-16H,3-4,9-13,17H2,1-2H3/b24-15+
InChIKeyYYEKLWTZPAVOEX-BUVRLJJBSA-N
MW601.61 g/mol
LogP6.70
Rot. Bonds8

About (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 11642883) has the molecular formula C28H29F6N3O3S and a molecular weight of 601.61 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID11642883
Molecular FormulaC28H29F6N3O3S
Molecular Weight601.61 g/mol
Exact Mass601.18
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C28H29F6N3O3S/c1-3-4-9-36-10-12-37(13-11-36)26-35-25(38)24(41-26)15-18-5-8-22(23(14-18)39-2)40-17-19-6-7-20(27(29,30)31)16-21(19)28(32,33)34/h5-8,14-16H,3-4,9-13,17H2,1-2H3/b24-15+
InChIKeyYYEKLWTZPAVOEX-BUVRLJJBSA-N
XLogP6.70
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 56.70
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one (CID 11642883) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one is CCCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1.
What is the InChIKey of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is YYEKLWTZPAVOEX-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H29F6N3O3S/c1-3-4-9-36-10-12-37(13-11-36)26-35-25(38)24(41-26)15-18-5-8-22(23(14-18)39-2)40-17-19-6-7-20(27(29,30)31)16-21(19)28(32,33)34/h5-8,14-16H,3-4,9-13,17H2,1-2H3/b24-15+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 601.61 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-butylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11642883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).