prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate

C21H20N4O3S2 — CID 46305004

IUPACprop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCSc2cc(-c3ccccc3)ncn2)nc1C
InChIInChI=1S/C21H20N4O3S2/c1-3-10-28-20(27)19-14(2)24-21(30-19)25-17(26)9-11-29-18-12-16(22-13-23-18)15-7-5-4-6-8-15/h3-8,12-13H,1,9-11H2,2H3,(H,24,25,26)
InChIKeyVJYRGSTUQJHWPJ-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.37
Rot. Bonds9

About prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 46305004) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID46305004
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Nameprop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCSc2cc(-c3ccccc3)ncn2)nc1C
InChIInChI=1S/C21H20N4O3S2/c1-3-10-28-20(27)19-14(2)24-21(30-19)25-17(26)9-11-29-18-12-16(22-13-23-18)15-7-5-4-6-8-15/h3-8,12-13H,1,9-11H2,2H3,(H,24,25,26)
InChIKeyVJYRGSTUQJHWPJ-UHFFFAOYSA-N
XLogP4.37
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 39773541
prop-2-enyl 4-methyl-2-[[2-(3-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146511
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 39773968
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304999
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46304207
prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 108796397
ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 6491392
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
N-(3-acetylphenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304963

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate (CID 46305004) is prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)CCSc2cc(-c3ccccc3)ncn2)nc1C.
What is the InChIKey of prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is VJYRGSTUQJHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-3-10-28-20(27)19-14(2)24-21(30-19)25-17(26)9-11-29-18-12-16(22-13-23-18)15-7-5-4-6-8-15/h3-8,12-13H,1,9-11H2,2H3,(H,24,25,26).
What are the key properties of prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate?
prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46305004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).