ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate

C26H32N4O3S — CID 58623942

IUPACethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)CC1SC(CCNc2ccc(Cc3ccc(N)cc3)cc2)C(=O)N1CC
InChIInChI=1S/C26H32N4O3S/c1-3-30-24(16-20(17-27)26(32)33-4-2)34-23(25(30)31)13-14-29-22-11-7-19(8-12-22)15-18-5-9-21(28)10-6-18/h5-12,20,23-24,29H,3-4,13-16,28H2,1-2H3
InChIKeyUFCMRTBHAIOQQR-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.04
Rot. Bonds11

About ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate

ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate (PubChem CID 58623942) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
PubChem CID58623942
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Nameethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)CC1SC(CCNc2ccc(Cc3ccc(N)cc3)cc2)C(=O)N1CC
InChIInChI=1S/C26H32N4O3S/c1-3-30-24(16-20(17-27)26(32)33-4-2)34-23(25(30)31)13-14-29-22-11-7-19(8-12-22)15-18-5-9-21(28)10-6-18/h5-12,20,23-24,29H,3-4,13-16,28H2,1-2H3
InChIKeyUFCMRTBHAIOQQR-UHFFFAOYSA-N
XLogP4.04
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?
The IUPAC name of ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate (CID 58623942) is ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?
The canonical SMILES for ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate is CCOC(=O)C(C#N)CC1SC(CCNc2ccc(Cc3ccc(N)cc3)cc2)C(=O)N1CC.
What is the InChIKey of ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?
The InChIKey is UFCMRTBHAIOQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-3-30-24(16-20(17-27)26(32)33-4-2)34-23(25(30)31)13-14-29-22-11-7-19(8-12-22)15-18-5-9-21(28)10-6-18/h5-12,20,23-24,29H,3-4,13-16,28H2,1-2H3.
What are the key properties of ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?
ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate has a molecular weight of 480.63 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-[4-[(4-aminophenyl)methyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate is sourced from PubChem (CID 58623942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).