5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C18H18ClN3O3S — CID 10091883

IUPAC5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C18H18ClN3O3S/c1-22(16-7-4-13(19)11-20-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)21-18(24)26-15/h2-7,11,15H,8-10H2,1H3,(H,21,23,24)
InChIKeyNXJSEMGDOWDTFM-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.14
Rot. Bonds7

About 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10091883) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10091883
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C18H18ClN3O3S/c1-22(16-7-4-13(19)11-20-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)21-18(24)26-15/h2-7,11,15H,8-10H2,1H3,(H,21,23,24)
InChIKeyNXJSEMGDOWDTFM-UHFFFAOYSA-N
XLogP3.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10091883) is 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(Cl)cn1.
What is the InChIKey of 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NXJSEMGDOWDTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-22(16-7-4-13(19)11-20-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)21-18(24)26-15/h2-7,11,15H,8-10H2,1H3,(H,21,23,24).
What are the key properties of 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 391.88 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(5-chloro-2-pyridinyl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10091883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).