N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

C21H20N4O5S — CID 6217721

IUPACN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C21H20N4O5S/c26-18-10-15(12-24(18)13-16-4-2-8-30-16)19(27)23-6-7-25-20(28)17(31-21(25)29)9-14-3-1-5-22-11-14/h1-5,8-9,11,15H,6-7,10,12-13H2,(H,23,27)/b17-9-
InChIKeyUGRDUZRSYVJYFX-MFOYZWKCSA-N
MW440.48 g/mol
LogP1.88
Rot. Bonds7

About N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 6217721) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID6217721
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C21H20N4O5S/c26-18-10-15(12-24(18)13-16-4-2-8-30-16)19(27)23-6-7-25-20(28)17(31-21(25)29)9-14-3-1-5-22-11-14/h1-5,8-9,11,15H,6-7,10,12-13H2,(H,23,27)/b17-9-
InChIKeyUGRDUZRSYVJYFX-MFOYZWKCSA-N
XLogP1.88
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide (CID 6217721) is N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UGRDUZRSYVJYFX-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H20N4O5S/c26-18-10-15(12-24(18)13-16-4-2-8-30-16)19(27)23-6-7-25-20(28)17(31-21(25)29)9-14-3-1-5-22-11-14/h1-5,8-9,11,15H,6-7,10,12-13H2,(H,23,27)/b17-9-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6217721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).