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

C28H29F6N3O4S — CID 11671714

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCOCCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C28H29F6N3O4S/c1-39-13-3-8-36-9-11-37(12-10-36)26-35-25(38)24(42-26)15-18-4-7-22(23(14-18)40-2)41-17-19-5-6-20(27(29,30)31)16-21(19)28(32,33)34/h4-7,14-16H,3,8-13,17H2,1-2H3/b24-15+
InChIKeyATBWBJBBEAGSHF-BUVRLJJBSA-N
MW617.61 g/mol
LogP5.94
Rot. Bonds9

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

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 11671714) has the molecular formula C28H29F6N3O4S and a molecular weight of 617.61 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-methoxypropyl)piperazin-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-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID11671714
Molecular FormulaC28H29F6N3O4S
Molecular Weight617.61 g/mol
Exact Mass617.18
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCOCCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C28H29F6N3O4S/c1-39-13-3-8-36-9-11-37(12-10-36)26-35-25(38)24(42-26)15-18-4-7-22(23(14-18)40-2)41-17-19-5-6-20(27(29,30)31)16-21(19)28(32,33)34/h4-7,14-16H,3,8-13,17H2,1-2H3/b24-15+
InChIKeyATBWBJBBEAGSHF-BUVRLJJBSA-N
XLogP5.94
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-methoxypropyl)piperazin-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-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 11671714) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-methoxypropyl)piperazin-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-(3-methoxypropyl)piperazin-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-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one is COCCCN1CCN(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-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is ATBWBJBBEAGSHF-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H29F6N3O4S/c1-39-13-3-8-36-9-11-37(12-10-36)26-35-25(38)24(42-26)15-18-4-7-22(23(14-18)40-2)41-17-19-5-6-20(27(29,30)31)16-21(19)28(32,33)34/h4-7,14-16H,3,8-13,17H2,1-2H3/b24-15+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 617.61 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 11671714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).