(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C18H13NO5S — CID 16870189

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)OCc1cc(-c2cccs2)on1
InChIInChI=1S/C18H13NO5S/c20-18(6-4-12-3-5-14-15(8-12)23-11-22-14)21-10-13-9-16(24-19-13)17-2-1-7-25-17/h1-9H,10-11H2/b6-4-
InChIKeyYZWJZSISBQVPEN-XQRVVYSFSA-N
MW355.37 g/mol
LogP3.89
Rot. Bonds5

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 16870189) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID16870189
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)OCc1cc(-c2cccs2)on1
InChIInChI=1S/C18H13NO5S/c20-18(6-4-12-3-5-14-15(8-12)23-11-22-14)21-10-13-9-16(24-19-13)17-2-1-7-25-17/h1-9H,10-11H2/b6-4-
InChIKeyYZWJZSISBQVPEN-XQRVVYSFSA-N
XLogP3.89
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8945706
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8651891
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 99997359
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 32775074
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 70691610
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
CID 71962025
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3439641
(4-bromo-2-fluorophenyl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705052
(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55475691

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 16870189) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C\c1ccc2c(c1)OCO2)OCc1cc(-c2cccs2)on1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is YZWJZSISBQVPEN-XQRVVYSFSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-18(6-4-12-3-5-14-15(8-12)23-11-22-14)21-10-13-9-16(24-19-13)17-2-1-7-25-17/h1-9H,10-11H2/b6-4-.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 355.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 16870189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).