2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide

C21H16N4O2S2 — CID 135403769

IUPAC2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)/N=C1/NC(=O)CS1
InChIInChI=1S/C21H16N4O2S2/c26-18(24-21-25-19(27)13-29-21)12-28-20-22-16(14-7-3-1-4-8-14)11-17(23-20)15-9-5-2-6-10-15/h1-11H,12-13H2,(H,24,25,26,27)
InChIKeyJWQOKKNGBANATI-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.65
Rot. Bonds5

About 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide

2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide (PubChem CID 135403769) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
PubChem CID135403769
Molecular FormulaC21H16N4O2S2
Molecular Weight420.52 g/mol
Exact Mass420.07
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)/N=C1/NC(=O)CS1
InChIInChI=1S/C21H16N4O2S2/c26-18(24-21-25-19(27)13-29-21)12-28-20-22-16(14-7-3-1-4-8-14)11-17(23-20)15-9-5-2-6-10-15/h1-11H,12-13H2,(H,24,25,26,27)
InChIKeyJWQOKKNGBANATI-UHFFFAOYSA-N
XLogP3.65
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Luf-5735
CID 11392960
N-(4,6-diphenylpyrimidin-2-yl)-3-methylbutyramide
CID 11301995
Pentanoic acid (4,6-diphenylpyrimidin-2-yl)amide
CID 11450364
N-(4,6-diphenylpyrimidin-2-yl)propionamide
CID 11278089
N-(4,6-diphenylpyrimidin-2-yl)-2-ethylbutyramide
CID 11290921
Propanamide, N-(4,6-diphenyl-2-pyrimidinyl)-2-methyl-
CID 11381543
N-(4,5-diphenylpyrimidin-2-yl)acetamide
CID 12253310
6-Benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
CID 44816741
6-Benzyl-2-(o-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861690
6-Benzyl-2-(m-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861691
6-Benzyl-2-phenethylsulfanyl-pyrimidin-4-amine
CID 46889064
6-Benzyl-2-[(4-tert-butylbenzyl)sulfanyl]pyrimidin-4-amine
CID 46889012

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide (CID 135403769) is 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide is O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)/N=C1/NC(=O)CS1.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide?
The InChIKey is JWQOKKNGBANATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c26-18(24-21-25-19(27)13-29-21)12-28-20-22-16(14-7-3-1-4-8-14)11-17(23-20)15-9-5-2-6-10-15/h1-11H,12-13H2,(H,24,25,26,27).
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide?
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide has a molecular weight of 420.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide is sourced from PubChem (CID 135403769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).