(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C24H26F3N7O4S — CID 58795864

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)CN3CCNC(=O)C3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H26F3N7O4S/c1-3-34-22(38)18(39-23(34)17(10-28)21(37)31-14-24(25,26)27)11-30-15-5-4-6-16(9-15)32(2)20(36)13-33-8-7-29-19(35)12-33/h4-6,9,11,30H,3,7-8,12-14H2,1-2H3,(H,29,35)(H,31,37)/b18-11+,23-17-
InChIKeyDPPNPNSEPMLSHO-NOYUCGDMSA-N
MW565.58 g/mol
LogP-0.47
Rot. Bonds8

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58795864) has the molecular formula C24H26F3N7O4S and a molecular weight of 565.58 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58795864
Molecular FormulaC24H26F3N7O4S
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)CN3CCNC(=O)C3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H26F3N7O4S/c1-3-34-22(38)18(39-23(34)17(10-28)21(37)31-14-24(25,26)27)11-30-15-5-4-6-16(9-15)32(2)20(36)13-33-8-7-29-19(35)12-33/h4-6,9,11,30H,3,7-8,12-14H2,1-2H3,(H,29,35)(H,31,37)/b18-11+,23-17-
InChIKeyDPPNPNSEPMLSHO-NOYUCGDMSA-N
XLogP-0.47
TPSA139.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58795864) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)CN3CCNC(=O)C3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DPPNPNSEPMLSHO-NOYUCGDMSA-N. The full InChI is InChI=1S/C24H26F3N7O4S/c1-3-34-22(38)18(39-23(34)17(10-28)21(37)31-14-24(25,26)27)11-30-15-5-4-6-16(9-15)32(2)20(36)13-33-8-7-29-19(35)12-33/h4-6,9,11,30H,3,7-8,12-14H2,1-2H3,(H,29,35)(H,31,37)/b18-11+,23-17-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 565.58 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-[2-(3-oxopiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58795864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).