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

C23H29FN6O4S — CID 58795862

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN(C)CCOC)c2)s/c1=C(/C#N)C(=O)NCCF
InChIInChI=1S/C23H29FN6O4S/c1-4-30-22(33)19(35-23(30)18(13-25)21(32)26-9-8-24)14-27-16-6-5-7-17(12-16)28-20(31)15-29(2)10-11-34-3/h5-7,12,14,27H,4,8-11,15H2,1-3H3,(H,26,32)(H,28,31)/b19-14+,23-18-
InChIKeyPGYCTXYWEAFDLE-IVSMOVAOSA-N
MW504.59 g/mol
LogP0.06
Rot. Bonds12

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

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide (PubChem CID 58795862) has the molecular formula C23H29FN6O4S and a molecular weight of 504.59 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide
PubChem CID58795862
Molecular FormulaC23H29FN6O4S
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN(C)CCOC)c2)s/c1=C(/C#N)C(=O)NCCF
InChIInChI=1S/C23H29FN6O4S/c1-4-30-22(33)19(35-23(30)18(13-25)21(32)26-9-8-24)14-27-16-6-5-7-17(12-16)28-20(31)15-29(2)10-11-34-3/h5-7,12,14,27H,4,8-11,15H2,1-3H3,(H,26,32)(H,28,31)/b19-14+,23-18-
InChIKeyPGYCTXYWEAFDLE-IVSMOVAOSA-N
XLogP0.06
TPSA128.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 50.06
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-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide (CID 58795862) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN(C)CCOC)c2)s/c1=C(/C#N)C(=O)NCCF.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide?
The InChIKey is PGYCTXYWEAFDLE-IVSMOVAOSA-N. The full InChI is InChI=1S/C23H29FN6O4S/c1-4-30-22(33)19(35-23(30)18(13-25)21(32)26-9-8-24)14-27-16-6-5-7-17(12-16)28-20(31)15-29(2)10-11-34-3/h5-7,12,14,27H,4,8-11,15H2,1-3H3,(H,26,32)(H,28,31)/b19-14+,23-18-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide has a molecular weight of 504.59 g/mol, XLogP of 0.06, 12 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-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide is sourced from PubChem (CID 58795862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).