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

C20H20N2O6S2 — CID 2390489

IUPACN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6S2/c1-26-14-9-12(10-15(27-2)17(14)28-3)18(23)21-6-7-22-19(24)16(30-20(22)25)11-13-5-4-8-29-13/h4-5,8-11H,6-7H2,1-3H3,(H,21,23)/b16-11-
InChIKeyUWMWBBHMRHYRCQ-WJDWOHSUSA-N
MW448.52 g/mol
LogP3.24
Rot. Bonds8

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

N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 2390489) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide
PubChem CID2390489
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6S2/c1-26-14-9-12(10-15(27-2)17(14)28-3)18(23)21-6-7-22-19(24)16(30-20(22)25)11-13-5-4-8-29-13/h4-5,8-11H,6-7H2,1-3H3,(H,21,23)/b16-11-
InChIKeyUWMWBBHMRHYRCQ-WJDWOHSUSA-N
XLogP3.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.24
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-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide (CID 2390489) is N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is UWMWBBHMRHYRCQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-26-14-9-12(10-15(27-2)17(14)28-3)18(23)21-6-7-22-19(24)16(30-20(22)25)11-13-5-4-8-29-13/h4-5,8-11H,6-7H2,1-3H3,(H,21,23)/b16-11-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide?
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 448.52 g/mol, XLogP of 3.24, 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-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2390489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).