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

C16H17N5O3S2 — CID 2998048

IUPAC2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESNn1cc(-c2ccccc2)nc1SCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H17N5O3S2/c17-21-8-12(11-4-2-1-3-5-11)19-15(21)25-9-13(22)18-6-7-20-14(23)10-26-16(20)24/h1-5,8H,6-7,9-10,17H2,(H,18,22)
InChIKeyHSQGPMVTQYQJOZ-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.17
Rot. Bonds7

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

2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 2998048) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
PubChem CID2998048
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESNn1cc(-c2ccccc2)nc1SCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H17N5O3S2/c17-21-8-12(11-4-2-1-3-5-11)19-15(21)25-9-13(22)18-6-7-20-14(23)10-26-16(20)24/h1-5,8H,6-7,9-10,17H2,(H,18,22)
InChIKeyHSQGPMVTQYQJOZ-UHFFFAOYSA-N
XLogP1.17
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
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 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 2998048) is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is Nn1cc(-c2ccccc2)nc1SCC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The InChIKey is HSQGPMVTQYQJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c17-21-8-12(11-4-2-1-3-5-11)19-15(21)25-9-13(22)18-6-7-20-14(23)10-26-16(20)24/h1-5,8H,6-7,9-10,17H2,(H,18,22).
What are the key properties of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 391.48 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 2998048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).