N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide

C18H17N3O4S2 — CID 2079602

IUPACN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O
InChIInChI=1S/C18H17N3O4S2/c1-2-25-16-13(6-3-7-20-16)15(22)19-8-9-21-17(23)14(27-18(21)24)11-12-5-4-10-26-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,22)/b14-11+
InChIKeyOREOIIRMUDEAKV-SDNWHVSQSA-N
MW403.49 g/mol
LogP3.01
Rot. Bonds7

About N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide

N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide (PubChem CID 2079602) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide
PubChem CID2079602
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O
InChIInChI=1S/C18H17N3O4S2/c1-2-25-16-13(6-3-7-20-16)15(22)19-8-9-21-17(23)14(27-18(21)24)11-12-5-4-10-26-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,22)/b14-11+
InChIKeyOREOIIRMUDEAKV-SDNWHVSQSA-N
XLogP3.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.01
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-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide?
The IUPAC name of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide (CID 2079602) is N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide?
The canonical SMILES for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide is CCOc1ncccc1C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O.
What is the InChIKey of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide?
The InChIKey is OREOIIRMUDEAKV-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-2-25-16-13(6-3-7-20-16)15(22)19-8-9-21-17(23)14(27-18(21)24)11-12-5-4-10-26-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,22)/b14-11+.
What are the key properties of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide?
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 2079602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).