N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide

C17H23N3O5S — CID 43955628

IUPACN'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide
SMILESCc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCC1CCCO1
InChIInChI=1S/C17H23N3O5S/c1-12-5-6-13(20-7-3-9-26(20,23)24)10-15(12)19-17(22)16(21)18-11-14-4-2-8-25-14/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyZGYOAVBZHOOXGG-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.77
Rot. Bonds4

About N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide

N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide (PubChem CID 43955628) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide
PubChem CID43955628
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC NameN'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide
SMILESCc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCC1CCCO1
InChIInChI=1S/C17H23N3O5S/c1-12-5-6-13(20-7-3-9-26(20,23)24)10-15(12)19-17(22)16(21)18-11-14-4-2-8-25-14/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyZGYOAVBZHOOXGG-UHFFFAOYSA-N
XLogP0.77
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide (CID 43955628) is N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide is Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCC1CCCO1.
What is the InChIKey of N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide?
The InChIKey is ZGYOAVBZHOOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-12-5-6-13(20-7-3-9-26(20,23)24)10-15(12)19-17(22)16(21)18-11-14-4-2-8-25-14/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide?
N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide has a molecular weight of 381.45 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 43955628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).