N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C19H19N5O4S2 — CID 2566320

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)NCCN4C(=O)CSC4=O)n3c2c1
InChIInChI=1S/C19H19N5O4S2/c1-11-7-15-21-22-18(24(15)14-8-12(28-2)3-4-13(11)14)29-9-16(25)20-5-6-23-17(26)10-30-19(23)27/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,25)
InChIKeyVDOJYLOVOGPBLM-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.10
Rot. Bonds7

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 2566320) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID2566320
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)NCCN4C(=O)CSC4=O)n3c2c1
InChIInChI=1S/C19H19N5O4S2/c1-11-7-15-21-22-18(24(15)14-8-12(28-2)3-4-13(11)14)29-9-16(25)20-5-6-23-17(26)10-30-19(23)27/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,25)
InChIKeyVDOJYLOVOGPBLM-UHFFFAOYSA-N
XLogP2.10
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 2566320) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is COc1ccc2c(C)cc3nnc(SCC(=O)NCCN4C(=O)CSC4=O)n3c2c1.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is VDOJYLOVOGPBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-11-7-15-21-22-18(24(15)14-8-12(28-2)3-4-13(11)14)29-9-16(25)20-5-6-23-17(26)10-30-19(23)27/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,25).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 445.53 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2566320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).