N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C16H16N4O4S2 — CID 2563502

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O
InChIInChI=1S/C16H16N4O4S2/c1-19-14(23)10-4-2-3-5-11(10)18-15(19)25-8-12(21)17-6-7-20-13(22)9-26-16(20)24/h2-5H,6-9H2,1H3,(H,17,21)
InChIKeyMXZPKNGYJJHAMW-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.84
Rot. Bonds6

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 2563502) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID2563502
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O
InChIInChI=1S/C16H16N4O4S2/c1-19-14(23)10-4-2-3-5-11(10)18-15(19)25-8-12(21)17-6-7-20-13(22)9-26-16(20)24/h2-5H,6-9H2,1H3,(H,17,21)
InChIKeyMXZPKNGYJJHAMW-UHFFFAOYSA-N
XLogP0.84
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 2563502) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is Cn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is MXZPKNGYJJHAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-19-14(23)10-4-2-3-5-11(10)18-15(19)25-8-12(21)17-6-7-20-13(22)9-26-16(20)24/h2-5H,6-9H2,1H3,(H,17,21).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 392.46 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2563502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).