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

C24H28F3N7O3S — CID 58795871

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCN(C)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H28F3N7O3S/c1-3-34-22(37)19(38-23(34)18(12-28)21(36)30-15-24(25,26)27)13-29-16-5-4-6-17(11-16)31-20(35)14-33-9-7-32(2)8-10-33/h4-6,11,13,29H,3,7-10,14-15H2,1-2H3,(H,30,36)(H,31,35)/b19-13+,23-18-
InChIKeyDATWEHGFZIXPOV-MKCGWUKHSA-N
MW551.60 g/mol
LogP0.32
Rot. Bonds8

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperazin-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-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58795871) has the molecular formula C24H28F3N7O3S and a molecular weight of 551.60 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperazin-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-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58795871
Molecular FormulaC24H28F3N7O3S
Molecular Weight551.60 g/mol
Exact Mass551.19
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCN(C)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H28F3N7O3S/c1-3-34-22(37)19(38-23(34)18(12-28)21(36)30-15-24(25,26)27)13-29-16-5-4-6-17(11-16)31-20(35)14-33-9-7-32(2)8-10-33/h4-6,11,13,29H,3,7-10,14-15H2,1-2H3,(H,30,36)(H,31,35)/b19-13+,23-18-
InChIKeyDATWEHGFZIXPOV-MKCGWUKHSA-N
XLogP0.32
TPSA122.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperazin-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-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58795871) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperazin-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-[[2-(4-methylpiperazin-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-[[2-(4-methylpiperazin-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(NC(=O)CN3CCN(C)CC3)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-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DATWEHGFZIXPOV-MKCGWUKHSA-N. The full InChI is InChI=1S/C24H28F3N7O3S/c1-3-34-22(37)19(38-23(34)18(12-28)21(36)30-15-24(25,26)27)13-29-16-5-4-6-17(11-16)31-20(35)14-33-9-7-32(2)8-10-33/h4-6,11,13,29H,3,7-10,14-15H2,1-2H3,(H,30,36)(H,31,35)/b19-13+,23-18-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperazin-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-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 551.60 g/mol, XLogP of 0.32, 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-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58795871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).