(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one

C23H17F6N3O4S — CID 59804153

IUPAC(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H17F6N3O4S/c1-35-17-8-12(9-18-20(34)31-21(37-18)32-7-6-30-19(33)11-32)2-4-16(17)36-15-5-3-13(22(24,25)26)10-14(15)23(27,28)29/h2-5,8-10H,6-7,11H2,1H3,(H,30,33)/b18-9-
InChIKeyCKUIKDHCECGKHI-NVMNQCDNSA-N
MW545.46 g/mol
LogP4.93
Rot. Bonds4

About (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 59804153) has the molecular formula C23H17F6N3O4S and a molecular weight of 545.46 g/mol. Its IUPAC name is (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID59804153
Molecular FormulaC23H17F6N3O4S
Molecular Weight545.46 g/mol
Exact Mass545.08
IUPAC Name(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H17F6N3O4S/c1-35-17-8-12(9-18-20(34)31-21(37-18)32-7-6-30-19(33)11-32)2-4-16(17)36-15-5-3-13(22(24,25)26)10-14(15)23(27,28)29/h2-5,8-10H,6-7,11H2,1H3,(H,30,33)/b18-9-
InChIKeyCKUIKDHCECGKHI-NVMNQCDNSA-N
XLogP4.93
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
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 (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one (CID 59804153) is (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is CKUIKDHCECGKHI-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H17F6N3O4S/c1-35-17-8-12(9-18-20(34)31-21(37-18)32-7-6-30-19(33)11-32)2-4-16(17)36-15-5-3-13(22(24,25)26)10-14(15)23(27,28)29/h2-5,8-10H,6-7,11H2,1H3,(H,30,33)/b18-9-.
What are the key properties of (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 545.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 59804153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).