prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate

C20H19N3O3S2 — CID 39773541

IUPACprop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CSc2cc(C)c3ccccc3n2)nc1C
InChIInChI=1S/C20H19N3O3S2/c1-4-9-26-19(25)18-13(3)21-20(28-18)23-16(24)11-27-17-10-12(2)14-7-5-6-8-15(14)22-17/h4-8,10H,1,9,11H2,2-3H3,(H,21,23,24)
InChIKeyXAXCETZESBLQDN-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.38
Rot. Bonds7

About prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 39773541) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID39773541
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Nameprop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CSc2cc(C)c3ccccc3n2)nc1C
InChIInChI=1S/C20H19N3O3S2/c1-4-9-26-19(25)18-13(3)21-20(28-18)23-16(24)11-27-17-10-12(2)14-7-5-6-8-15(14)22-17/h4-8,10H,1,9,11H2,2-3H3,(H,21,23,24)
InChIKeyXAXCETZESBLQDN-UHFFFAOYSA-N
XLogP4.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940
ethyl 4-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 39773535
prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39149038
prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108794819
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21012671
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate
CID 46305004
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
dimethyl 3-methyl-5-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 1045309
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
ethyl 2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 42326992

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (CID 39773541) is prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)CSc2cc(C)c3ccccc3n2)nc1C.
What is the InChIKey of prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is XAXCETZESBLQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-4-9-26-19(25)18-13(3)21-20(28-18)23-16(24)11-27-17-10-12(2)14-7-5-6-8-15(14)22-17/h4-8,10H,1,9,11H2,2-3H3,(H,21,23,24).
What are the key properties of prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39773541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).