methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C10H11N3O3S2 — CID 82531751

IUPACmethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSCC#N)nc1C
InChIInChI=1S/C10H11N3O3S2/c1-6-8(9(15)16-2)18-10(12-6)13-7(14)5-17-4-3-11/h4-5H2,1-2H3,(H,12,13,14)
InChIKeyJLUQNBLBPPJNQR-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.43
Rot. Bonds5

About methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 82531751) has the molecular formula C10H11N3O3S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID82531751
Molecular FormulaC10H11N3O3S2
Molecular Weight285.35 g/mol
Exact Mass285.02
IUPAC Namemethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSCC#N)nc1C
InChIInChI=1S/C10H11N3O3S2/c1-6-8(9(15)16-2)18-10(12-6)13-7(14)5-17-4-3-11/h4-5H2,1-2H3,(H,12,13,14)
InChIKeyJLUQNBLBPPJNQR-UHFFFAOYSA-N
XLogP1.43
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531366
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82154875
methyl 4-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3161322
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39758045
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3582528
methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39149048
methyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135713530
methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 82531751) is methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CSCC#N)nc1C.
What is the InChIKey of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JLUQNBLBPPJNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S2/c1-6-8(9(15)16-2)18-10(12-6)13-7(14)5-17-4-3-11/h4-5H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 82531751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).