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

C23H31N7O4S — CID 70918502

IUPAC2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CN(CC)CCOC)n2)c(=O)n1CC
InChIInChI=1S/C23H31N7O4S/c1-5-25-21(32)16(13-24)23-30(7-3)22(33)17(35-23)14-26-18-9-8-10-19(27-18)28-20(31)15-29(6-2)11-12-34-4/h8-10,14H,5-7,11-12,15H2,1-4H3,(H,25,32)(H2,26,27,28,31)
InChIKeyJMEXOZIOTOUQCK-UHFFFAOYSA-N
MW501.61 g/mol
LogP-0.11
Rot. Bonds12

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

2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 70918502) has the molecular formula C23H31N7O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID70918502
Molecular FormulaC23H31N7O4S
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CN(CC)CCOC)n2)c(=O)n1CC
InChIInChI=1S/C23H31N7O4S/c1-5-25-21(32)16(13-24)23-30(7-3)22(33)17(35-23)14-26-18-9-8-10-19(27-18)28-20(31)15-29(6-2)11-12-34-4/h8-10,14H,5-7,11-12,15H2,1-4H3,(H,25,32)(H2,26,27,28,31)
InChIKeyJMEXOZIOTOUQCK-UHFFFAOYSA-N
XLogP-0.11
TPSA141.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 70918502) is 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CN(CC)CCOC)n2)c(=O)n1CC.
What is the InChIKey of 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is JMEXOZIOTOUQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S/c1-5-25-21(32)16(13-24)23-30(7-3)22(33)17(35-23)14-26-18-9-8-10-19(27-18)28-20(31)15-29(6-2)11-12-34-4/h8-10,14H,5-7,11-12,15H2,1-4H3,(H,25,32)(H2,26,27,28,31).
What are the key properties of 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 501.61 g/mol, XLogP of -0.11, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[ethyl(2-methoxyethyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 70918502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).