4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C24H19F3N4O4S — CID 59804139

IUPAC4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H19F3N4O4S/c1-2-34-19-10-14(11-20-22(33)30-23(36-20)31-8-7-29-21(32)13-31)3-6-18(19)35-17-5-4-15(12-28)9-16(17)24(25,26)27/h3-6,9-11H,2,7-8,13H2,1H3,(H,29,32)/b20-11-
InChIKeyKDPZRYREYQKTGD-JAIQZWGSSA-N
MW516.50 g/mol
LogP4.17
Rot. Bonds5

About 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804139) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804139
Molecular FormulaC24H19F3N4O4S
Molecular Weight516.50 g/mol
Exact Mass516.11
IUPAC Name4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H19F3N4O4S/c1-2-34-19-10-14(11-20-22(33)30-23(36-20)31-8-7-29-21(32)13-31)3-6-18(19)35-17-5-4-15(12-28)9-16(17)24(25,26)27/h3-6,9-11H,2,7-8,13H2,1H3,(H,29,32)/b20-11-
InChIKeyKDPZRYREYQKTGD-JAIQZWGSSA-N
XLogP4.17
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804139) is 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is CCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is KDPZRYREYQKTGD-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c1-2-34-19-10-14(11-20-22(33)30-23(36-20)31-8-7-29-21(32)13-31)3-6-18(19)35-17-5-4-15(12-28)9-16(17)24(25,26)27/h3-6,9-11H,2,7-8,13H2,1H3,(H,29,32)/b20-11-.
What are the key properties of 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 516.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).