(5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate

C21H15NO3S2 — CID 9491108

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(OCc1cc(-c2ccccc2)on1)/C(=C/c1cccs1)c1cccs1
InChIInChI=1S/C21H15NO3S2/c23-21(18(20-9-5-11-27-20)13-17-8-4-10-26-17)24-14-16-12-19(25-22-16)15-6-2-1-3-7-15/h1-13H,14H2/b18-13+
InChIKeyLFGLDGJZFIBVOR-QGOAFFKASA-N
MW393.49 g/mol
LogP5.75
Rot. Bonds6

About (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate

(5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 9491108) has the molecular formula C21H15NO3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID9491108
Molecular FormulaC21H15NO3S2
Molecular Weight393.49 g/mol
Exact Mass393.05
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(OCc1cc(-c2ccccc2)on1)/C(=C/c1cccs1)c1cccs1
InChIInChI=1S/C21H15NO3S2/c23-21(18(20-9-5-11-27-20)13-17-8-4-10-26-17)24-14-16-12-19(25-22-16)15-6-2-1-3-7-15/h1-13H,14H2/b18-13+
InChIKeyLFGLDGJZFIBVOR-QGOAFFKASA-N
XLogP5.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-phenyl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonylamino)benzoate
CID 55538730
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
CID 71962025
(5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate
CID 9339187
methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8018599
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(5-phenyl-1,2-oxazol-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 8579182
(2-oxo-2-piperidin-1-ylethyl) (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363001
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819381
(5-phenyl-1,2-oxazol-3-yl)methyl 2-methyl-2-phenylpropanoate
CID 8568214
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938647
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 8749702
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 16601599

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 9491108) is (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(OCc1cc(-c2ccccc2)on1)/C(=C/c1cccs1)c1cccs1.
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is LFGLDGJZFIBVOR-QGOAFFKASA-N. The full InChI is InChI=1S/C21H15NO3S2/c23-21(18(20-9-5-11-27-20)13-17-8-4-10-26-17)24-14-16-12-19(25-22-16)15-6-2-1-3-7-15/h1-13H,14H2/b18-13+.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate?
(5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 393.49 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 9491108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).