(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C27H26F3N7O3S — CID 58795958

IUPAC(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCCc4ccccc43)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H26F3N7O3S/c1-2-37-25(40)20(41-26(37)18(13-31)24(39)33-16-27(28,29)30)14-32-21-10-5-11-22(34-21)35-23(38)15-36-12-6-8-17-7-3-4-9-19(17)36/h3-5,7,9-11,14H,2,6,8,12,15-16H2,1H3,(H,33,39)(H2,32,34,35,38)/b20-14+,26-18-
InChIKeyCRBVLXKROYDOMC-ICMAEMAWSA-N
MW585.61 g/mol
LogP1.92
Rot. Bonds8

About (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58795958) has the molecular formula C27H26F3N7O3S and a molecular weight of 585.61 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58795958
Molecular FormulaC27H26F3N7O3S
Molecular Weight585.61 g/mol
Exact Mass585.18
IUPAC Name(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCCc4ccccc43)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H26F3N7O3S/c1-2-37-25(40)20(41-26(37)18(13-31)24(39)33-16-27(28,29)30)14-32-21-10-5-11-22(34-21)35-23(38)15-36-12-6-8-17-7-3-4-9-19(17)36/h3-5,7,9-11,14H,2,6,8,12,15-16H2,1H3,(H,33,39)(H2,32,34,35,38)/b20-14+,26-18-
InChIKeyCRBVLXKROYDOMC-ICMAEMAWSA-N
XLogP1.92
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-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)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58795958) is (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCCc4ccccc43)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CRBVLXKROYDOMC-ICMAEMAWSA-N. The full InChI is InChI=1S/C27H26F3N7O3S/c1-2-37-25(40)20(41-26(37)18(13-31)24(39)33-16-27(28,29)30)14-32-21-10-5-11-22(34-21)35-23(38)15-36-12-6-8-17-7-3-4-9-19(17)36/h3-5,7,9-11,14H,2,6,8,12,15-16H2,1H3,(H,33,39)(H2,32,34,35,38)/b20-14+,26-18-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 585.61 g/mol, XLogP of 1.92, 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)-5-[[[6-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58795958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).