[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide

C15H15BrN4OS2 — CID 18527007

IUPAC[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide
SMILESCC(=O)Nc1nc(C)c(-c2csc([NH2+]c3ccccc3)n2)s1.[Br-]
InChIInChI=1S/C15H14N4OS2.BrH/c1-9-13(22-15(16-9)17-10(2)20)12-8-21-14(19-12)18-11-6-4-3-5-7-11;/h3-8H,1-2H3,(H,18,19)(H,16,17,20);1H
InChIKeySWLMWVSBMZPHBQ-UHFFFAOYSA-N
MW411.35 g/mol
LogP0.06
Rot. Bonds4

About [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide

[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide (PubChem CID 18527007) has the molecular formula C15H15BrN4OS2 and a molecular weight of 411.35 g/mol. Its IUPAC name is [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide.

Molecular Properties

Compound Name[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide
PubChem CID18527007
Molecular FormulaC15H15BrN4OS2
Molecular Weight411.35 g/mol
Exact Mass409.99
IUPAC Name[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide
SMILESCC(=O)Nc1nc(C)c(-c2csc([NH2+]c3ccccc3)n2)s1.[Br-]
InChIInChI=1S/C15H14N4OS2.BrH/c1-9-13(22-15(16-9)17-10(2)20)12-8-21-14(19-12)18-11-6-4-3-5-7-11;/h3-8H,1-2H3,(H,18,19)(H,16,17,20);1H
InChIKeySWLMWVSBMZPHBQ-UHFFFAOYSA-N
XLogP0.06
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium
CID 3329207
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-(4-methylphenyl)azanium
CID 3341375
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)azanium
CID 3313510
[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium
CID 4179693
N-[4-methyl-5-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 161394086
N-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-bromoacetamide
CID 155567806
4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
CID 11989643
N-[5-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 28901044
N-[4-methyl-5-[2-(4-methyl-2-oxo-3-phenylpiperazin-1-yl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 139907938
N-[4-methyl-5-[2-(2-propan-2-yloxyanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 71478258
N-[5-[2-(2,3-dihydro-1H-inden-1-ylamino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 91472583
N-[5-[2-[(2-chloro-3-pyridinyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11291515

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide?
The IUPAC name of [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide (CID 18527007) is [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide.
What is the SMILES notation for [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide?
The canonical SMILES for [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide is CC(=O)Nc1nc(C)c(-c2csc([NH2+]c3ccccc3)n2)s1.[Br-].
What is the InChIKey of [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide?
The InChIKey is SWLMWVSBMZPHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS2.BrH/c1-9-13(22-15(16-9)17-10(2)20)12-8-21-14(19-12)18-11-6-4-3-5-7-11;/h3-8H,1-2H3,(H,18,19)(H,16,17,20);1H.
What are the key properties of [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide?
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide has a molecular weight of 411.35 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide is sourced from PubChem (CID 18527007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).