(5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H27ClF3N5O3S — CID 88874385

IUPAC(5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C/c1cc(/C=C2\SC(=O)N(CCN3CCN(C(C)=O)CC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C27H27ClF3N5O3S/c1-17(37)35-9-6-34(7-10-35)8-11-36-25(38)24(40-26(36)39)13-18-2-5-23(20(12-18)15-32)33-16-19-3-4-21(28)14-22(19)27(29,30)31/h2-5,12-15,32-33H,6-11,16H2,1H3/b24-13-,32-15+
InChIKeyCTFXEYKNOGACBF-NGYATIEQSA-N
MW594.06 g/mol
LogP5.17
Rot. Bonds8

About (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 88874385) has the molecular formula C27H27ClF3N5O3S and a molecular weight of 594.06 g/mol. Its IUPAC name is (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID88874385
Molecular FormulaC27H27ClF3N5O3S
Molecular Weight594.06 g/mol
Exact Mass593.15
IUPAC Name(5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C/c1cc(/C=C2\SC(=O)N(CCN3CCN(C(C)=O)CC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C27H27ClF3N5O3S/c1-17(37)35-9-6-34(7-10-35)8-11-36-25(38)24(40-26(36)39)13-18-2-5-23(20(12-18)15-32)33-16-19-3-4-21(28)14-22(19)27(29,30)31/h2-5,12-15,32-33H,6-11,16H2,1H3/b24-13-,32-15+
InChIKeyCTFXEYKNOGACBF-NGYATIEQSA-N
XLogP5.17
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.06
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 88874385) is (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is [H]/N=C/c1cc(/C=C2\SC(=O)N(CCN3CCN(C(C)=O)CC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CTFXEYKNOGACBF-NGYATIEQSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3S/c1-17(37)35-9-6-34(7-10-35)8-11-36-25(38)24(40-26(36)39)13-18-2-5-23(20(12-18)15-32)33-16-19-3-4-21(28)14-22(19)27(29,30)31/h2-5,12-15,32-33H,6-11,16H2,1H3/b24-13-,32-15+.
What are the key properties of (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 594.06 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88874385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).