N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide

C21H21N3O6S — CID 2407806

IUPACN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c(OC)c1OC
InChIInChI=1S/C21H21N3O6S/c1-28-15-7-6-14(17(29-2)18(15)30-3)19(25)23-9-10-24-20(26)16(31-21(24)27)11-13-5-4-8-22-12-13/h4-8,11-12H,9-10H2,1-3H3,(H,23,25)/b16-11-
InChIKeyCUTROJHXXUGJKD-WJDWOHSUSA-N
MW443.48 g/mol
LogP2.57
Rot. Bonds8

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

N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide (PubChem CID 2407806) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide
PubChem CID2407806
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c(OC)c1OC
InChIInChI=1S/C21H21N3O6S/c1-28-15-7-6-14(17(29-2)18(15)30-3)19(25)23-9-10-24-20(26)16(31-21(24)27)11-13-5-4-8-22-12-13/h4-8,11-12H,9-10H2,1-3H3,(H,23,25)/b16-11-
InChIKeyCUTROJHXXUGJKD-WJDWOHSUSA-N
XLogP2.57
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide (CID 2407806) is N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c(OC)c1OC.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide?
The InChIKey is CUTROJHXXUGJKD-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-28-15-7-6-14(17(29-2)18(15)30-3)19(25)23-9-10-24-20(26)16(31-21(24)27)11-13-5-4-8-22-12-13/h4-8,11-12H,9-10H2,1-3H3,(H,23,25)/b16-11-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide?
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3,4-trimethoxybenzamide has a molecular weight of 443.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 2407806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).