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

C21H22F3N7O3S2 — CID 58796018

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCSC3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H22F3N7O3S2/c1-2-31-19(34)14(36-20(31)13(8-25)18(33)27-11-21(22,23)24)9-26-15-4-3-5-16(28-15)29-17(32)10-30-6-7-35-12-30/h3-5,9H,2,6-7,10-12H2,1H3,(H,27,33)(H2,26,28,29,32)/b14-9+,20-13-
InChIKeyHEKFKQABMROQLE-PLGJIQHZSA-N
MW541.58 g/mol
LogP0.47
Rot. Bonds8

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

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58796018) has the molecular formula C21H22F3N7O3S2 and a molecular weight of 541.58 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58796018
Molecular FormulaC21H22F3N7O3S2
Molecular Weight541.58 g/mol
Exact Mass541.12
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCSC3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H22F3N7O3S2/c1-2-31-19(34)14(36-20(31)13(8-25)18(33)27-11-21(22,23)24)9-26-15-4-3-5-16(28-15)29-17(32)10-30-6-7-35-12-30/h3-5,9H,2,6-7,10-12H2,1H3,(H,27,33)(H2,26,28,29,32)/b14-9+,20-13-
InChIKeyHEKFKQABMROQLE-PLGJIQHZSA-N
XLogP0.47
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58796018) is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCSC3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HEKFKQABMROQLE-PLGJIQHZSA-N. The full InChI is InChI=1S/C21H22F3N7O3S2/c1-2-31-19(34)14(36-20(31)13(8-25)18(33)27-11-21(22,23)24)9-26-15-4-3-5-16(28-15)29-17(32)10-30-6-7-35-12-30/h3-5,9H,2,6-7,10-12H2,1H3,(H,27,33)(H2,26,28,29,32)/b14-9+,20-13-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 541.58 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58796018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).