prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C14H18N6O3S2 — CID 46305351

IUPACprop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)C(C)n2c(N)nnc2SC)nc1C
InChIInChI=1S/C14H18N6O3S2/c1-5-6-23-11(22)9-7(2)16-13(25-9)17-10(21)8(3)20-12(15)18-19-14(20)24-4/h5,8H,1,6H2,2-4H3,(H2,15,18)(H,16,17,21)
InChIKeyUNCSYRPWLFMQRW-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.89
Rot. Bonds7

About prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46305351) has the molecular formula C14H18N6O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46305351
Molecular FormulaC14H18N6O3S2
Molecular Weight382.47 g/mol
Exact Mass382.09
IUPAC Nameprop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)C(C)n2c(N)nnc2SC)nc1C
InChIInChI=1S/C14H18N6O3S2/c1-5-6-23-11(22)9-7(2)16-13(25-9)17-10(21)8(3)20-12(15)18-19-14(20)24-4/h5,8H,1,6H2,2-4H3,(H2,15,18)(H,16,17,21)
InChIKeyUNCSYRPWLFMQRW-UHFFFAOYSA-N
XLogP1.89
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46306476
prop-2-enyl 4-methyl-2-(2-morpholin-4-ylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110446324
prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46305761
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 46305496
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate
CID 46304298
prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82358531
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[[(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41339338
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 46305351) is prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)C(C)n2c(N)nnc2SC)nc1C.
What is the InChIKey of prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UNCSYRPWLFMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S2/c1-5-6-23-11(22)9-7(2)16-13(25-9)17-10(21)8(3)20-12(15)18-19-14(20)24-4/h5,8H,1,6H2,2-4H3,(H2,15,18)(H,16,17,21).
What are the key properties of prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46305351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).