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

C23H17F3N4O4S — CID 25016316

IUPAC4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O4S/c1-33-18-9-13(10-19-21(32)29-22(35-19)30-7-6-28-20(31)12-30)2-5-17(18)34-16-4-3-14(11-27)8-15(16)23(24,25)26/h2-5,8-10H,6-7,12H2,1H3,(H,28,31)/b19-10-
InChIKeyJBYBRFVTFRLTQA-GRSHGNNSSA-N
MW502.47 g/mol
LogP3.78
Rot. Bonds4

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

4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25016316) has the molecular formula C23H17F3N4O4S and a molecular weight of 502.47 g/mol. Its IUPAC name is 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID25016316
Molecular FormulaC23H17F3N4O4S
Molecular Weight502.47 g/mol
Exact Mass502.09
IUPAC Name4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O4S/c1-33-18-9-13(10-19-21(32)29-22(35-19)30-7-6-28-20(31)12-30)2-5-17(18)34-16-4-3-14(11-27)8-15(16)23(24,25)26/h2-5,8-10H,6-7,12H2,1H3,(H,28,31)/b19-10-
InChIKeyJBYBRFVTFRLTQA-GRSHGNNSSA-N
XLogP3.78
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.78
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-methoxy-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-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 25016316) is 4-[2-methoxy-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-methoxy-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-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is JBYBRFVTFRLTQA-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H17F3N4O4S/c1-33-18-9-13(10-19-21(32)29-22(35-19)30-7-6-28-20(31)12-30)2-5-17(18)34-16-4-3-14(11-27)8-15(16)23(24,25)26/h2-5,8-10H,6-7,12H2,1H3,(H,28,31)/b19-10-.
What are the key properties of 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 502.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25016316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).