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

C30H34F6N4O3S — CID 11650368

IUPAC(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one
SMILESCCN(CC)CCN1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C30H34F6N4O3S/c1-4-38(5-2)10-11-39-12-14-40(15-13-39)28-37-27(41)26(44-28)17-20-6-9-24(25(16-20)42-3)43-19-21-7-8-22(29(31,32)33)18-23(21)30(34,35)36/h6-9,16-18H,4-5,10-15,19H2,1-3H3/b26-17-
InChIKeyQVTZRYIAJPZLNY-ONUIUJJFSA-N
MW644.68 g/mol
LogP6.24
Rot. Bonds10

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

(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 11650368) has the molecular formula C30H34F6N4O3S and a molecular weight of 644.68 g/mol. Its IUPAC name is (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)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-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID11650368
Molecular FormulaC30H34F6N4O3S
Molecular Weight644.68 g/mol
Exact Mass644.23
IUPAC Name(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one
SMILESCCN(CC)CCN1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
InChIInChI=1S/C30H34F6N4O3S/c1-4-38(5-2)10-11-39-12-14-40(15-13-39)28-37-27(41)26(44-28)17-20-6-9-24(25(16-20)42-3)43-19-21-7-8-22(29(31,32)33)18-23(21)30(34,35)36/h6-9,16-18H,4-5,10-15,19H2,1-3H3/b26-17-
InChIKeyQVTZRYIAJPZLNY-ONUIUJJFSA-N
XLogP6.24
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 56.24
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)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-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one (CID 11650368) is (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one is CCN(CC)CCN1CCN(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 (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is QVTZRYIAJPZLNY-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H34F6N4O3S/c1-4-38(5-2)10-11-39-12-14-40(15-13-39)28-37-27(41)26(44-28)17-20-6-9-24(25(16-20)42-3)43-19-21-7-8-22(29(31,32)33)18-23(21)30(34,35)36/h6-9,16-18H,4-5,10-15,19H2,1-3H3/b26-17-.
What are the key properties of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 644.68 g/mol, XLogP of 6.24, 10 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-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 11650368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).