ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate

C20H25N5O3S — CID 58623976

IUPACethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
SMILESCCOC(=O)C(C#N)CC1SC(CCNc2cccc3cn[nH]c23)C(=O)N1CC
InChIInChI=1S/C20H25N5O3S/c1-3-25-17(10-14(11-21)20(27)28-4-2)29-16(19(25)26)8-9-22-15-7-5-6-13-12-23-24-18(13)15/h5-7,12,14,16-17,22H,3-4,8-10H2,1-2H3,(H,23,24)
InChIKeyFGASPXPSDRJIGA-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.75
Rot. Bonds9

About ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate

ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (PubChem CID 58623976) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
PubChem CID58623976
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Nameethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
SMILESCCOC(=O)C(C#N)CC1SC(CCNc2cccc3cn[nH]c23)C(=O)N1CC
InChIInChI=1S/C20H25N5O3S/c1-3-25-17(10-14(11-21)20(27)28-4-2)29-16(19(25)26)8-9-22-15-7-5-6-13-12-23-24-18(13)15/h5-7,12,14,16-17,22H,3-4,8-10H2,1-2H3,(H,23,24)
InChIKeyFGASPXPSDRJIGA-UHFFFAOYSA-N
XLogP2.75
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?
The IUPAC name of ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (CID 58623976) is ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?
The canonical SMILES for ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is CCOC(=O)C(C#N)CC1SC(CCNc2cccc3cn[nH]c23)C(=O)N1CC.
What is the InChIKey of ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?
The InChIKey is FGASPXPSDRJIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-3-25-17(10-14(11-21)20(27)28-4-2)29-16(19(25)26)8-9-22-15-7-5-6-13-12-23-24-18(13)15/h5-7,12,14,16-17,22H,3-4,8-10H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?
ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate has a molecular weight of 415.52 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[3-ethyl-5-[2-(1H-indazol-7-ylamino)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is sourced from PubChem (CID 58623976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).