N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid

C16H18N2O6S — CID 90671974

IUPACN-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid
SMILESCC(=O)/N=C1\SCCN1CC(=O)c1cccc(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H16N2O2S.C2H2O4/c1-10-4-3-5-12(8-10)13(18)9-16-6-7-19-14(16)15-11(2)17;3-1(4)2(5)6/h3-5,8H,6-7,9H2,1-2H3;(H,3,4)(H,5,6)/b15-14-;
InChIKeyKYYNULWRRYWZRH-BGWNKZQTSA-N
MW366.40 g/mol
LogP1.28
Rot. Bonds3

About N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid

N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid (PubChem CID 90671974) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid
PubChem CID90671974
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC NameN-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid
SMILESCC(=O)/N=C1\SCCN1CC(=O)c1cccc(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H16N2O2S.C2H2O4/c1-10-4-3-5-12(8-10)13(18)9-16-6-7-19-14(16)15-11(2)17;3-1(4)2(5)6/h3-5,8H,6-7,9H2,1-2H3;(H,3,4)(H,5,6)/b15-14-;
InChIKeyKYYNULWRRYWZRH-BGWNKZQTSA-N
XLogP1.28
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid?
The IUPAC name of N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid (CID 90671974) is N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid.
What is the SMILES notation for N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid?
The canonical SMILES for N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid is CC(=O)/N=C1\SCCN1CC(=O)c1cccc(C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid?
The InChIKey is KYYNULWRRYWZRH-BGWNKZQTSA-N. The full InChI is InChI=1S/C14H16N2O2S.C2H2O4/c1-10-4-3-5-12(8-10)13(18)9-16-6-7-19-14(16)15-11(2)17;3-1(4)2(5)6/h3-5,8H,6-7,9H2,1-2H3;(H,3,4)(H,5,6)/b15-14-;.
What are the key properties of N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid?
N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid has a molecular weight of 366.40 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-ylidene]acetamide;oxalic acid is sourced from PubChem (CID 90671974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).