N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C13H13BrN2OS2 — CID 107033225

IUPACN-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1cccc(NC(=O)Cc2sc(=S)[nH]c2C)c1Br
InChIInChI=1S/C13H13BrN2OS2/c1-7-4-3-5-9(12(7)14)16-11(17)6-10-8(2)15-13(18)19-10/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyRVBZOIXYRJJJLA-UHFFFAOYSA-N
MW357.30 g/mol
LogP4.37
Rot. Bonds3

About N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 107033225) has the molecular formula C13H13BrN2OS2 and a molecular weight of 357.30 g/mol. Its IUPAC name is N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID107033225
Molecular FormulaC13H13BrN2OS2
Molecular Weight357.30 g/mol
Exact Mass355.97
IUPAC NameN-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1cccc(NC(=O)Cc2sc(=S)[nH]c2C)c1Br
InChIInChI=1S/C13H13BrN2OS2/c1-7-4-3-5-9(12(7)14)16-11(17)6-10-8(2)15-13(18)19-10/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyRVBZOIXYRJJJLA-UHFFFAOYSA-N
XLogP4.37
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyethyl)phenyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 102978274
2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570226
1-(2-bromo-3-methylphenyl)-3-(2-hydroxyethyl)urea
CID 75509502
1-(2-bromo-3-methylphenyl)-3-methylthiourea
CID 89328115
2-(2-methylphenyl)-N-[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]acetamide
CID 26164464
N-[(1-methoxycyclobutyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 113364785
N-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
CID 8714276
2-bromo-N-(2-bromo-3-methylphenyl)pyridine-3-carboxamide
CID 104870910
N-(5-hydroxy-4-methylpentyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 113340842
N-(2,3-dimethylphenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499379
N-(2-bromo-3-methylphenyl)-3-methylpiperidine-2-carboxamide
CID 107068466
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 107033225) is N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1cccc(NC(=O)Cc2sc(=S)[nH]c2C)c1Br.
What is the InChIKey of N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is RVBZOIXYRJJJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS2/c1-7-4-3-5-9(12(7)14)16-11(17)6-10-8(2)15-13(18)19-10/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 357.30 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 107033225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).