2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

C23H23N5OS2 — CID 41189202

IUPAC2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)cc1
InChIInChI=1S/C23H23N5OS2/c1-13-5-7-17(8-6-13)21-26-27-23(30)28(21)11-20(29)25-22-24-19(12-31-22)18-10-15(3)14(2)9-16(18)4/h5-10,12H,11H2,1-4H3,(H,27,30)(H,24,25,29)
InChIKeyYSRGRQQUJGZDDS-UHFFFAOYSA-N
MW449.61 g/mol
LogP5.60
Rot. Bonds5

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 41189202) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID41189202
Molecular FormulaC23H23N5OS2
Molecular Weight449.61 g/mol
Exact Mass449.13
IUPAC Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)cc1
InChIInChI=1S/C23H23N5OS2/c1-13-5-7-17(8-6-13)21-26-27-23(30)28(21)11-20(29)25-22-24-19(12-31-22)18-10-15(3)14(2)9-16(18)4/h5-10,12H,11H2,1-4H3,(H,27,30)(H,24,25,29)
InChIKeyYSRGRQQUJGZDDS-UHFFFAOYSA-N
XLogP5.60
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 41190107
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 41220887
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17471800
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 42009801
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24569842
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
2-methylsulfanyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8871898
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 30136380
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 41188908
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24570410
2-(2,5-dimethylphenoxy)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3310660
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 34228221

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 41189202) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3cc(C)c(C)cc3C)cs2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is YSRGRQQUJGZDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-13-5-7-17(8-6-13)21-26-27-23(30)28(21)11-20(29)25-22-24-19(12-31-22)18-10-15(3)14(2)9-16(18)4/h5-10,12H,11H2,1-4H3,(H,27,30)(H,24,25,29).
What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 449.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 41189202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).