2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

C18H19N3O3S2 — CID 2504960

IUPAC2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESCc1cc(SCC(=O)NCCN2C(=O)CSC2=O)nc2c(C)cccc12
InChIInChI=1S/C18H19N3O3S2/c1-11-4-3-5-13-12(2)8-15(20-17(11)13)25-9-14(22)19-6-7-21-16(23)10-26-18(21)24/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,22)
InChIKeyLWPQKINFOIKEMJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.76
Rot. Bonds6

About 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 2504960) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
PubChem CID2504960
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESCc1cc(SCC(=O)NCCN2C(=O)CSC2=O)nc2c(C)cccc12
InChIInChI=1S/C18H19N3O3S2/c1-11-4-3-5-13-12(2)8-15(20-17(11)13)25-9-14(22)19-6-7-21-16(23)10-26-18(21)24/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,22)
InChIKeyLWPQKINFOIKEMJ-UHFFFAOYSA-N
XLogP2.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.76
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 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 2504960) is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is Cc1cc(SCC(=O)NCCN2C(=O)CSC2=O)nc2c(C)cccc12.
What is the InChIKey of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The InChIKey is LWPQKINFOIKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-11-4-3-5-13-12(2)8-15(20-17(11)13)25-9-14(22)19-6-7-21-16(23)10-26-18(21)24/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,22).
What are the key properties of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 389.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 2504960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).