4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C26H25F3N4O4S — CID 25009540

IUPAC4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)N(CCN3CCN(C)CC3)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O4S/c1-31-7-9-32(10-8-31)11-12-33-24(34)23(38-25(33)35)15-17-3-6-21(22(14-17)36-2)37-20-5-4-18(16-30)13-19(20)26(27,28)29/h3-6,13-15H,7-12H2,1-2H3/b23-15-
InChIKeyGZXPHSJMYNSXAR-HAHDFKILSA-N
MW546.57 g/mol
LogP4.66
Rot. Bonds7

About 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25009540) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID25009540
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)N(CCN3CCN(C)CC3)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O4S/c1-31-7-9-32(10-8-31)11-12-33-24(34)23(38-25(33)35)15-17-3-6-21(22(14-17)36-2)37-20-5-4-18(16-30)13-19(20)26(27,28)29/h3-6,13-15H,7-12H2,1-2H3/b23-15-
InChIKeyGZXPHSJMYNSXAR-HAHDFKILSA-N
XLogP4.66
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 25009540) is 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(=O)N(CCN3CCN(C)CC3)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is GZXPHSJMYNSXAR-HAHDFKILSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-31-7-9-32(10-8-31)11-12-33-24(34)23(38-25(33)35)15-17-3-6-21(22(14-17)36-2)37-20-5-4-18(16-30)13-19(20)26(27,28)29/h3-6,13-15H,7-12H2,1-2H3/b23-15-.
What are the key properties of 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 546.57 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25009540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).