[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C18H20N2O4S — CID 9063370

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1ccc(OCc2csc(C)n2)cc1
InChIInChI=1S/C18H20N2O4S/c1-4-9-19-17(21)12(2)24-18(22)14-5-7-16(8-6-14)23-10-15-11-25-13(3)20-15/h4-8,11-12H,1,9-10H2,2-3H3,(H,19,21)/t12-/m1/s1
InChIKeyDYBDIDUYPPPDKC-GFCCVEGCSA-N
MW360.44 g/mol
LogP2.88
Rot. Bonds8

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 9063370) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID9063370
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1ccc(OCc2csc(C)n2)cc1
InChIInChI=1S/C18H20N2O4S/c1-4-9-19-17(21)12(2)24-18(22)14-5-7-16(8-6-14)23-10-15-11-25-13(3)20-15/h4-8,11-12H,1,9-10H2,2-3H3,(H,19,21)/t12-/m1/s1
InChIKeyDYBDIDUYPPPDKC-GFCCVEGCSA-N
XLogP2.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46608884
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46608954
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18170167
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9470615
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[(2S)-2-piperidin-1-ylpropyl]benzamide
CID 51967020
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[(2R)-2-piperidin-1-ylpropyl]benzamide
CID 51967018
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46671765
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18091504
N-[1-(4-ethoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55473945
N-(4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9043458
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-pyridin-4-ylbenzamide
CID 27700367

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 9063370) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(OCc2csc(C)n2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is DYBDIDUYPPPDKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-4-9-19-17(21)12(2)24-18(22)14-5-7-16(8-6-14)23-10-15-11-25-13(3)20-15/h4-8,11-12H,1,9-10H2,2-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 360.44 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 9063370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).